1-tert-butyladamantane;2-tert-butyl-5-chlorobenzonitrile;5-tert-butyl-3-chloro-2-propan-2-yloxypyridine;1-tert-butyl-3,5-dichlorobenzene;4-tert-butyl-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidine;1-[(3-chloro-2-fluoro-5-methylphenyl)methyl]-4-fluoro-4-propan-2-ylpiperidine;(3R)-1-[(2,6-dichlorophenyl)methyl]-3-methylpiperidine;ethane

C97H142Cl9F2N5O — CID 157468038

IUPAC1-tert-butyladamantane;2-tert-butyl-5-chlorobenzonitrile;5-tert-butyl-3-chloro-2-propan-2-yloxypyridine;1-tert-butyl-3,5-dichlorobenzene;4-tert-butyl-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidine;1-[(3-chloro-2-fluoro-5-methylphenyl)methyl]-4-fluoro-4-propan-2-ylpiperidine;(3R)-1-[(2,6-dichlorophenyl)methyl]-3-methylpiperidine;ethane
SMILESCC.CC.CC(C)(C)C12CC3CC(CC(C3)C1)C2.CC(C)(C)c1cc(Cl)cc(Cl)c1.CC(C)(C)c1ccc(Cl)cc1C#N.CC(C)Oc1ncc(C(C)(C)C)cc1Cl.C[C@@H](c1cc(Cl)cc(Cl)c1)N1CCC(C(C)(C)C)CC1.C[C@@H]1CCCN(Cc2c(Cl)cccc2Cl)C1.Cc1cc(Cl)c(F)c(CN2CCC(F)(C(C)C)CC2)c1
InChIInChI=1S/C17H25Cl2N.C16H22ClF2N.C14H24.C13H17Cl2N.C12H18ClNO.C11H12ClN.C10H12Cl2.2C2H6/c1-12(13-9-15(18)11-16(19)10-13)20-7-5-14(6-8-20)17(2,3)4;1-11(2)16(19)4-6-20(7-5-16)10-13-8-12(3)9-14(17)15(13)18;1-13(2,3)14-7-10-4-11(8-14)6-12(5-10)9-14;1-10-4-3-7-16(8-10)9-11-12(14)5-2-6-13(11)15;1-8(2)15-11-10(13)6-9(7-14-11)12(3,4)5;1-11(2,3)10-5-4-9(12)6-8(10)7-13;1-10(2,3)7-4-8(11)6-9(12)5-7;2*1-2/h9-12,14H,5-8H2,1-4H3;8-9,11H,4-7,10H2,1-3H3;10-12H,4-9H2,1-3H3;2,5-6,10H,3-4,7-9H2,1H3;6-8H,1-5H3;4-6H,1-3H3;4-6H,1-3H3;2*1-2H3/t12-;;;10-;;;;;/m0..1...../s1
InChIKeyBURXWBGTZCZJBG-SIBSCWQVSA-N
MW1751.31 g/mol
LogP32.71
Rot. Bonds9

About 1-tert-butyladamantane;2-tert-butyl-5-chlorobenzonitrile;5-tert-butyl-3-chloro-2-propan-2-yloxypyridine;1-tert-butyl-3,5-dichlorobenzene;4-tert-butyl-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidine;1-[(3-chloro-2-fluoro-5-methylphenyl)methyl]-4-fluoro-4-propan-2-ylpiperidine;(3R)-1-[(2,6-dichlorophenyl)methyl]-3-methylpiperidine;ethane

1-tert-butyladamantane;2-tert-butyl-5-chlorobenzonitrile;5-tert-butyl-3-chloro-2-propan-2-yloxypyridine;1-tert-butyl-3,5-dichlorobenzene;4-tert-butyl-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidine;1-[(3-chloro-2-fluoro-5-methylphenyl)methyl]-4-fluoro-4-propan-2-ylpiperidine;(3R)-1-[(2,6-dichlorophenyl)methyl]-3-methylpiperidine;ethane (PubChem CID 157468038) has the molecular formula C97H142Cl9F2N5O and a molecular weight of 1751.31 g/mol. Its IUPAC name is 1-tert-butyladamantane;2-tert-butyl-5-chlorobenzonitrile;5-tert-butyl-3-chloro-2-propan-2-yloxypyridine;1-tert-butyl-3,5-dichlorobenzene;4-tert-butyl-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidine;1-[(3-chloro-2-fluoro-5-methylphenyl)methyl]-4-fluoro-4-propan-2-ylpiperidine;(3R)-1-[(2,6-dichlorophenyl)methyl]-3-methylpiperidine;ethane.

Molecular Properties

Compound Name1-tert-butyladamantane;2-tert-butyl-5-chlorobenzonitrile;5-tert-butyl-3-chloro-2-propan-2-yloxypyridine;1-tert-butyl-3,5-dichlorobenzene;4-tert-butyl-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidine;1-[(3-chloro-2-fluoro-5-methylphenyl)methyl]-4-fluoro-4-propan-2-ylpiperidine;(3R)-1-[(2,6-dichlorophenyl)methyl]-3-methylpiperidine;ethane
PubChem CID157468038
Molecular FormulaC97H142Cl9F2N5O
Molecular Weight1751.31 g/mol
Exact Mass1745.84
IUPAC Name1-tert-butyladamantane;2-tert-butyl-5-chlorobenzonitrile;5-tert-butyl-3-chloro-2-propan-2-yloxypyridine;1-tert-butyl-3,5-dichlorobenzene;4-tert-butyl-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidine;1-[(3-chloro-2-fluoro-5-methylphenyl)methyl]-4-fluoro-4-propan-2-ylpiperidine;(3R)-1-[(2,6-dichlorophenyl)methyl]-3-methylpiperidine;ethane
SMILESCC.CC.CC(C)(C)C12CC3CC(CC(C3)C1)C2.CC(C)(C)c1cc(Cl)cc(Cl)c1.CC(C)(C)c1ccc(Cl)cc1C#N.CC(C)Oc1ncc(C(C)(C)C)cc1Cl.C[C@@H](c1cc(Cl)cc(Cl)c1)N1CCC(C(C)(C)C)CC1.C[C@@H]1CCCN(Cc2c(Cl)cccc2Cl)C1.Cc1cc(Cl)c(F)c(CN2CCC(F)(C(C)C)CC2)c1
InChIInChI=1S/C17H25Cl2N.C16H22ClF2N.C14H24.C13H17Cl2N.C12H18ClNO.C11H12ClN.C10H12Cl2.2C2H6/c1-12(13-9-15(18)11-16(19)10-13)20-7-5-14(6-8-20)17(2,3)4;1-11(2)16(19)4-6-20(7-5-16)10-13-8-12(3)9-14(17)15(13)18;1-13(2,3)14-7-10-4-11(8-14)6-12(5-10)9-14;1-10-4-3-7-16(8-10)9-11-12(14)5-2-6-13(11)15;1-8(2)15-11-10(13)6-9(7-14-11)12(3,4)5;1-11(2,3)10-5-4-9(12)6-8(10)7-13;1-10(2,3)7-4-8(11)6-9(12)5-7;2*1-2/h9-12,14H,5-8H2,1-4H3;8-9,11H,4-7,10H2,1-3H3;10-12H,4-9H2,1-3H3;2,5-6,10H,3-4,7-9H2,1H3;6-8H,1-5H3;4-6H,1-3H3;4-6H,1-3H3;2*1-2H3/t12-;;;10-;;;;;/m0..1...../s1
InChIKeyBURXWBGTZCZJBG-SIBSCWQVSA-N
XLogP32.71
TPSA55.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms114
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001751.31
LogP ≤ 532.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-tert-butyladamantane;2-tert-butyl-5-chlorobenzonitrile;5-tert-butyl-3-chloro-2-propan-2-yloxypyridine;1-tert-butyl-3,5-dichlorobenzene;4-tert-butyl-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidine;1-[(3-chloro-2-fluoro-5-methylphenyl)methyl]-4-fluoro-4-propan-2-ylpiperidine;(3R)-1-[(2,6-dichlorophenyl)methyl]-3-methylpiperidine;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyladamantane;2-tert-butyl-5-chlorobenzonitrile;5-tert-butyl-3-chloro-2-propan-2-yloxypyridine;1-tert-butyl-3,5-dichlorobenzene;4-tert-butyl-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidine;1-[(3-chloro-2-fluoro-5-methylphenyl)methyl]-4-fluoro-4-propan-2-ylpiperidine;(3R)-1-[(2,6-dichlorophenyl)methyl]-3-methylpiperidine;ethane?
The IUPAC name of 1-tert-butyladamantane;2-tert-butyl-5-chlorobenzonitrile;5-tert-butyl-3-chloro-2-propan-2-yloxypyridine;1-tert-butyl-3,5-dichlorobenzene;4-tert-butyl-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidine;1-[(3-chloro-2-fluoro-5-methylphenyl)methyl]-4-fluoro-4-propan-2-ylpiperidine;(3R)-1-[(2,6-dichlorophenyl)methyl]-3-methylpiperidine;ethane (CID 157468038) is 1-tert-butyladamantane;2-tert-butyl-5-chlorobenzonitrile;5-tert-butyl-3-chloro-2-propan-2-yloxypyridine;1-tert-butyl-3,5-dichlorobenzene;4-tert-butyl-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidine;1-[(3-chloro-2-fluoro-5-methylphenyl)methyl]-4-fluoro-4-propan-2-ylpiperidine;(3R)-1-[(2,6-dichlorophenyl)methyl]-3-methylpiperidine;ethane.
What is the SMILES notation for 1-tert-butyladamantane;2-tert-butyl-5-chlorobenzonitrile;5-tert-butyl-3-chloro-2-propan-2-yloxypyridine;1-tert-butyl-3,5-dichlorobenzene;4-tert-butyl-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidine;1-[(3-chloro-2-fluoro-5-methylphenyl)methyl]-4-fluoro-4-propan-2-ylpiperidine;(3R)-1-[(2,6-dichlorophenyl)methyl]-3-methylpiperidine;ethane?
The canonical SMILES for 1-tert-butyladamantane;2-tert-butyl-5-chlorobenzonitrile;5-tert-butyl-3-chloro-2-propan-2-yloxypyridine;1-tert-butyl-3,5-dichlorobenzene;4-tert-butyl-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidine;1-[(3-chloro-2-fluoro-5-methylphenyl)methyl]-4-fluoro-4-propan-2-ylpiperidine;(3R)-1-[(2,6-dichlorophenyl)methyl]-3-methylpiperidine;ethane is CC.CC.CC(C)(C)C12CC3CC(CC(C3)C1)C2.CC(C)(C)c1cc(Cl)cc(Cl)c1.CC(C)(C)c1ccc(Cl)cc1C#N.CC(C)Oc1ncc(C(C)(C)C)cc1Cl.C[C@@H](c1cc(Cl)cc(Cl)c1)N1CCC(C(C)(C)C)CC1.C[C@@H]1CCCN(Cc2c(Cl)cccc2Cl)C1.Cc1cc(Cl)c(F)c(CN2CCC(F)(C(C)C)CC2)c1.
What is the InChIKey of 1-tert-butyladamantane;2-tert-butyl-5-chlorobenzonitrile;5-tert-butyl-3-chloro-2-propan-2-yloxypyridine;1-tert-butyl-3,5-dichlorobenzene;4-tert-butyl-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidine;1-[(3-chloro-2-fluoro-5-methylphenyl)methyl]-4-fluoro-4-propan-2-ylpiperidine;(3R)-1-[(2,6-dichlorophenyl)methyl]-3-methylpiperidine;ethane?
The InChIKey is BURXWBGTZCZJBG-SIBSCWQVSA-N. The full InChI is InChI=1S/C17H25Cl2N.C16H22ClF2N.C14H24.C13H17Cl2N.C12H18ClNO.C11H12ClN.C10H12Cl2.2C2H6/c1-12(13-9-15(18)11-16(19)10-13)20-7-5-14(6-8-20)17(2,3)4;1-11(2)16(19)4-6-20(7-5-16)10-13-8-12(3)9-14(17)15(13)18;1-13(2,3)14-7-10-4-11(8-14)6-12(5-10)9-14;1-10-4-3-7-16(8-10)9-11-12(14)5-2-6-13(11)15;1-8(2)15-11-10(13)6-9(7-14-11)12(3,4)5;1-11(2,3)10-5-4-9(12)6-8(10)7-13;1-10(2,3)7-4-8(11)6-9(12)5-7;2*1-2/h9-12,14H,5-8H2,1-4H3;8-9,11H,4-7,10H2,1-3H3;10-12H,4-9H2,1-3H3;2,5-6,10H,3-4,7-9H2,1H3;6-8H,1-5H3;4-6H,1-3H3;4-6H,1-3H3;2*1-2H3/t12-;;;10-;;;;;/m0..1...../s1.
What are the key properties of 1-tert-butyladamantane;2-tert-butyl-5-chlorobenzonitrile;5-tert-butyl-3-chloro-2-propan-2-yloxypyridine;1-tert-butyl-3,5-dichlorobenzene;4-tert-butyl-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidine;1-[(3-chloro-2-fluoro-5-methylphenyl)methyl]-4-fluoro-4-propan-2-ylpiperidine;(3R)-1-[(2,6-dichlorophenyl)methyl]-3-methylpiperidine;ethane?
1-tert-butyladamantane;2-tert-butyl-5-chlorobenzonitrile;5-tert-butyl-3-chloro-2-propan-2-yloxypyridine;1-tert-butyl-3,5-dichlorobenzene;4-tert-butyl-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidine;1-[(3-chloro-2-fluoro-5-methylphenyl)methyl]-4-fluoro-4-propan-2-ylpiperidine;(3R)-1-[(2,6-dichlorophenyl)methyl]-3-methylpiperidine;ethane has a molecular weight of 1751.31 g/mol, XLogP of 32.71, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyladamantane;2-tert-butyl-5-chlorobenzonitrile;5-tert-butyl-3-chloro-2-propan-2-yloxypyridine;1-tert-butyl-3,5-dichlorobenzene;4-tert-butyl-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidine;1-[(3-chloro-2-fluoro-5-methylphenyl)methyl]-4-fluoro-4-propan-2-ylpiperidine;(3R)-1-[(2,6-dichlorophenyl)methyl]-3-methylpiperidine;ethane is sourced from PubChem (CID 157468038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).