1-tert-butyl-3-[cyclopropyl(dideuterio)methoxy]-5-fluorobenzene;4-tert-butyl-2-[cyclopropyl(dideuterio)methoxy]-1-fluorobenzene;3-tert-butyl-N-(cyclopropylmethyl)-5-fluoroaniline;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;1-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]piperidine

C72H103F5N2O4 — CID 159819006

IUPAC1-tert-butyl-3-[cyclopropyl(dideuterio)methoxy]-5-fluorobenzene;4-tert-butyl-2-[cyclopropyl(dideuterio)methoxy]-1-fluorobenzene;3-tert-butyl-N-(cyclopropylmethyl)-5-fluoroaniline;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;1-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]piperidine
SMILESCC(C)(C)c1cc(F)cc(NCC2CC2)c1.CC(C)(C)c1ccc(F)c(OCCN2CCCCC2)c1.[2H]C([2H])(CC)Oc1cc(F)cc(C(C)(C)C)c1.[2H]C([2H])(Oc1cc(C(C)(C)C)ccc1F)C1CC1.[2H]C([2H])(Oc1cc(F)cc(C(C)(C)C)c1)C1CC1
InChIInChI=1S/C17H26FNO.C14H20FN.2C14H19FO.C13H19FO/c1-17(2,3)14-7-8-15(18)16(13-14)20-12-11-19-9-5-4-6-10-19;2*1-14(2,3)11-6-12(15)8-13(7-11)16-9-10-4-5-10;1-14(2,3)11-6-7-12(15)13(8-11)16-9-10-4-5-10;1-5-6-15-12-8-10(13(2,3)4)7-11(14)9-12/h7-8,13H,4-6,9-12H2,1-3H3;6-8,10,16H,4-5,9H2,1-3H3;2*6-8,10H,4-5,9H2,1-3H3;7-9H,5-6H2,1-4H3/i;;2*9D2;6D2
InChIKeyNLZJJCPAKZXREM-KXAWYDGUSA-N
MW1161.65 g/mol
LogP19.67
Rot. Bonds16

About 1-tert-butyl-3-[cyclopropyl(dideuterio)methoxy]-5-fluorobenzene;4-tert-butyl-2-[cyclopropyl(dideuterio)methoxy]-1-fluorobenzene;3-tert-butyl-N-(cyclopropylmethyl)-5-fluoroaniline;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;1-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]piperidine

1-tert-butyl-3-[cyclopropyl(dideuterio)methoxy]-5-fluorobenzene;4-tert-butyl-2-[cyclopropyl(dideuterio)methoxy]-1-fluorobenzene;3-tert-butyl-N-(cyclopropylmethyl)-5-fluoroaniline;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;1-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]piperidine (PubChem CID 159819006) has the molecular formula C72H103F5N2O4 and a molecular weight of 1161.65 g/mol. Its IUPAC name is 1-tert-butyl-3-[cyclopropyl(dideuterio)methoxy]-5-fluorobenzene;4-tert-butyl-2-[cyclopropyl(dideuterio)methoxy]-1-fluorobenzene;3-tert-butyl-N-(cyclopropylmethyl)-5-fluoroaniline;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;1-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]piperidine.

Molecular Properties

Compound Name1-tert-butyl-3-[cyclopropyl(dideuterio)methoxy]-5-fluorobenzene;4-tert-butyl-2-[cyclopropyl(dideuterio)methoxy]-1-fluorobenzene;3-tert-butyl-N-(cyclopropylmethyl)-5-fluoroaniline;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;1-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]piperidine
PubChem CID159819006
Molecular FormulaC72H103F5N2O4
Molecular Weight1161.65 g/mol
Exact Mass1160.82
IUPAC Name1-tert-butyl-3-[cyclopropyl(dideuterio)methoxy]-5-fluorobenzene;4-tert-butyl-2-[cyclopropyl(dideuterio)methoxy]-1-fluorobenzene;3-tert-butyl-N-(cyclopropylmethyl)-5-fluoroaniline;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;1-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]piperidine
SMILESCC(C)(C)c1cc(F)cc(NCC2CC2)c1.CC(C)(C)c1ccc(F)c(OCCN2CCCCC2)c1.[2H]C([2H])(CC)Oc1cc(F)cc(C(C)(C)C)c1.[2H]C([2H])(Oc1cc(C(C)(C)C)ccc1F)C1CC1.[2H]C([2H])(Oc1cc(F)cc(C(C)(C)C)c1)C1CC1
InChIInChI=1S/C17H26FNO.C14H20FN.2C14H19FO.C13H19FO/c1-17(2,3)14-7-8-15(18)16(13-14)20-12-11-19-9-5-4-6-10-19;2*1-14(2,3)11-6-12(15)8-13(7-11)16-9-10-4-5-10;1-14(2,3)11-6-7-12(15)13(8-11)16-9-10-4-5-10;1-5-6-15-12-8-10(13(2,3)4)7-11(14)9-12/h7-8,13H,4-6,9-12H2,1-3H3;6-8,10,16H,4-5,9H2,1-3H3;2*6-8,10H,4-5,9H2,1-3H3;7-9H,5-6H2,1-4H3/i;;2*9D2;6D2
InChIKeyNLZJJCPAKZXREM-KXAWYDGUSA-N
XLogP19.67
TPSA52.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001161.65
LogP ≤ 519.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-tert-butyl-3-[cyclopropyl(dideuterio)methoxy]-5-fluorobenzene;4-tert-butyl-2-[cyclopropyl(dideuterio)methoxy]-1-fluorobenzene;3-tert-butyl-N-(cyclopropylmethyl)-5-fluoroaniline;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;1-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]piperidine with MolForge

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Related Compounds

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CID 19771927
3,4-difluoro-N-[(4-fluorophenyl)-[1-(2-naphthalen-1-yloxyethyl)piperidin-4-yl]methyl]aniline
CID 19771952
4-fluoro-N-[(4-fluorophenyl)-[1-(2-naphthalen-2-yloxyethyl)piperidin-4-yl]methyl]aniline
CID 19772010
N-[[1-[3-(4-tert-butylphenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methyl]-4-fluoroaniline
CID 19772042
3,4-difluoro-N-[(4-fluorophenyl)-[1-(2-phenoxyethyl)piperidin-4-yl]methyl]aniline
CID 19772084
4-fluoro-N-[1-(4-fluorophenyl)-4-phenoxy-1-piperidin-4-ylbutyl]-N-methylaniline
CID 19772101
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CID 22048865
N-[3-(1-{7-(2-Fluorophenyl)-7-[2-fluoro-5-(trifluoromethyl)phenoxy]heptyl}-4-piperidinyl)phenyl]-2-methylpropanamide
CID 22048961
N-[3-[1-[3-[2-fluoro-5-(trifluoromethyl)phenoxy]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22048978
N-[3-[1-[5-(4-fluorophenyl)-5-[2-fluoro-5-(trifluoromethyl)phenoxy]pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22049049
N-[3-(1-{5-(3-Fluorophenyl)-5-[2-fluoro-5-(trifluoromethyl)phenoxy]pentyl}-4-piperidinyl)phenyl]-2-methylpropanamide
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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[cyclopropyl(dideuterio)methoxy]-5-fluorobenzene;4-tert-butyl-2-[cyclopropyl(dideuterio)methoxy]-1-fluorobenzene;3-tert-butyl-N-(cyclopropylmethyl)-5-fluoroaniline;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;1-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]piperidine?
The IUPAC name of 1-tert-butyl-3-[cyclopropyl(dideuterio)methoxy]-5-fluorobenzene;4-tert-butyl-2-[cyclopropyl(dideuterio)methoxy]-1-fluorobenzene;3-tert-butyl-N-(cyclopropylmethyl)-5-fluoroaniline;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;1-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]piperidine (CID 159819006) is 1-tert-butyl-3-[cyclopropyl(dideuterio)methoxy]-5-fluorobenzene;4-tert-butyl-2-[cyclopropyl(dideuterio)methoxy]-1-fluorobenzene;3-tert-butyl-N-(cyclopropylmethyl)-5-fluoroaniline;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;1-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]piperidine.
What is the SMILES notation for 1-tert-butyl-3-[cyclopropyl(dideuterio)methoxy]-5-fluorobenzene;4-tert-butyl-2-[cyclopropyl(dideuterio)methoxy]-1-fluorobenzene;3-tert-butyl-N-(cyclopropylmethyl)-5-fluoroaniline;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;1-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]piperidine?
The canonical SMILES for 1-tert-butyl-3-[cyclopropyl(dideuterio)methoxy]-5-fluorobenzene;4-tert-butyl-2-[cyclopropyl(dideuterio)methoxy]-1-fluorobenzene;3-tert-butyl-N-(cyclopropylmethyl)-5-fluoroaniline;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;1-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]piperidine is CC(C)(C)c1cc(F)cc(NCC2CC2)c1.CC(C)(C)c1ccc(F)c(OCCN2CCCCC2)c1.[2H]C([2H])(CC)Oc1cc(F)cc(C(C)(C)C)c1.[2H]C([2H])(Oc1cc(C(C)(C)C)ccc1F)C1CC1.[2H]C([2H])(Oc1cc(F)cc(C(C)(C)C)c1)C1CC1.
What is the InChIKey of 1-tert-butyl-3-[cyclopropyl(dideuterio)methoxy]-5-fluorobenzene;4-tert-butyl-2-[cyclopropyl(dideuterio)methoxy]-1-fluorobenzene;3-tert-butyl-N-(cyclopropylmethyl)-5-fluoroaniline;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;1-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]piperidine?
The InChIKey is NLZJJCPAKZXREM-KXAWYDGUSA-N. The full InChI is InChI=1S/C17H26FNO.C14H20FN.2C14H19FO.C13H19FO/c1-17(2,3)14-7-8-15(18)16(13-14)20-12-11-19-9-5-4-6-10-19;2*1-14(2,3)11-6-12(15)8-13(7-11)16-9-10-4-5-10;1-14(2,3)11-6-7-12(15)13(8-11)16-9-10-4-5-10;1-5-6-15-12-8-10(13(2,3)4)7-11(14)9-12/h7-8,13H,4-6,9-12H2,1-3H3;6-8,10,16H,4-5,9H2,1-3H3;2*6-8,10H,4-5,9H2,1-3H3;7-9H,5-6H2,1-4H3/i;;2*9D2;6D2.
What are the key properties of 1-tert-butyl-3-[cyclopropyl(dideuterio)methoxy]-5-fluorobenzene;4-tert-butyl-2-[cyclopropyl(dideuterio)methoxy]-1-fluorobenzene;3-tert-butyl-N-(cyclopropylmethyl)-5-fluoroaniline;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;1-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]piperidine?
1-tert-butyl-3-[cyclopropyl(dideuterio)methoxy]-5-fluorobenzene;4-tert-butyl-2-[cyclopropyl(dideuterio)methoxy]-1-fluorobenzene;3-tert-butyl-N-(cyclopropylmethyl)-5-fluoroaniline;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;1-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]piperidine has a molecular weight of 1161.65 g/mol, XLogP of 19.67, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[cyclopropyl(dideuterio)methoxy]-5-fluorobenzene;4-tert-butyl-2-[cyclopropyl(dideuterio)methoxy]-1-fluorobenzene;3-tert-butyl-N-(cyclopropylmethyl)-5-fluoroaniline;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;1-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]piperidine is sourced from PubChem (CID 159819006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).