1-tert-butyl-3-chlorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-1-fluoro-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;2-tert-butyl-6-methoxypyridine

C52H71Cl2F2NO3 — CID 162173748

IUPAC1-tert-butyl-3-chlorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-1-fluoro-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;2-tert-butyl-6-methoxypyridine
SMILESCC(C)(C)c1ccc(F)c(Cl)c1.CC(C)(C)c1cccc(Cl)c1.COc1cc(C(C)(C)C)ccc1F.COc1cccc(C(C)(C)C)c1.COc1cccc(C(C)(C)C)n1
InChIInChI=1S/C11H15FO.C11H16O.C10H12ClF.C10H13Cl.C10H15NO/c1-11(2,3)8-5-6-9(12)10(7-8)13-4;1-11(2,3)9-6-5-7-10(8-9)12-4;1-10(2,3)7-4-5-9(12)8(11)6-7;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-5-7-9(11-8)12-4/h5-7H,1-4H3;5-8H,1-4H3;4-6H,1-3H3;4-7H,1-3H3;5-7H,1-4H3
InChIKeyZOCVFGNXZMDBLB-UHFFFAOYSA-N
MW867.05 g/mol
LogP15.93
Rot. Bonds3

About 1-tert-butyl-3-chlorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-1-fluoro-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;2-tert-butyl-6-methoxypyridine

1-tert-butyl-3-chlorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-1-fluoro-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;2-tert-butyl-6-methoxypyridine (PubChem CID 162173748) has the molecular formula C52H71Cl2F2NO3 and a molecular weight of 867.05 g/mol. Its IUPAC name is 1-tert-butyl-3-chlorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-1-fluoro-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;2-tert-butyl-6-methoxypyridine.

Molecular Properties

Compound Name1-tert-butyl-3-chlorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-1-fluoro-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;2-tert-butyl-6-methoxypyridine
PubChem CID162173748
Molecular FormulaC52H71Cl2F2NO3
Molecular Weight867.05 g/mol
Exact Mass865.48
IUPAC Name1-tert-butyl-3-chlorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-1-fluoro-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;2-tert-butyl-6-methoxypyridine
SMILESCC(C)(C)c1ccc(F)c(Cl)c1.CC(C)(C)c1cccc(Cl)c1.COc1cc(C(C)(C)C)ccc1F.COc1cccc(C(C)(C)C)c1.COc1cccc(C(C)(C)C)n1
InChIInChI=1S/C11H15FO.C11H16O.C10H12ClF.C10H13Cl.C10H15NO/c1-11(2,3)8-5-6-9(12)10(7-8)13-4;1-11(2,3)9-6-5-7-10(8-9)12-4;1-10(2,3)7-4-5-9(12)8(11)6-7;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-5-7-9(11-8)12-4/h5-7H,1-4H3;5-8H,1-4H3;4-6H,1-3H3;4-7H,1-3H3;5-7H,1-4H3
InChIKeyZOCVFGNXZMDBLB-UHFFFAOYSA-N
XLogP15.93
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.05
LogP ≤ 515.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-tert-butyl-3-chlorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-1-fluoro-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;2-tert-butyl-6-methoxypyridine with MolForge

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Related Compounds

1-(1,1-difluoroethyl)-3-methoxybenzene
CID 116841600
2-chloro-1-fluoro-4-(3-methoxyphenyl)benzene
CID 91071120
1-(3,4-difluorophenyl)-1-(3-methoxyphenyl)ethanamine
CID 62802017
1-(3-chlorophenyl)-1-(2,5-dimethoxyphenyl)ethanamine
CID 62801327
1-(4-chloro-2-fluorophenyl)-2-(3-methoxyphenyl)propan-2-ol
CID 114851769
1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;4-tert-butyl-2-chlorophenol;bis(4-tert-butyl-1,2-dichlorobenzene);4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-2,6-difluorophenol;4-tert-butyl-1,2-dimethoxybenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-2-fluorophenol;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;3-tert-butylphenol;4-tert-butylphenol;1-tert-butyl-3-(trifluoromethyl)benzene;1-tert-butyl-4-(trifluoromethyl)benzene;4-tert-butyl-2-(trifluoromethyl)phenol
CID 158037140
1-(3,4-dimethoxyphenyl)-1-(3-methoxyphenyl)ethanol
CID 62787623
1-(2-chloropropan-2-yl)-3-methoxybenzene
CID 67293562
1-tert-butyl-3-chlorobenzene;methyl formate
CID 156883526
2-(3-tert-butylphenoxy)-5-chloroaniline
CID 26189308
1-(2-chloro-6-fluorophenyl)-2-(3-methoxyphenyl)propan-2-amine
CID 61496061
N-[2-(3-chlorophenyl)propan-2-yl]-2-(4-methoxyphenyl)-2-methylpropanamide
CID 110446431

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-chlorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-1-fluoro-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;2-tert-butyl-6-methoxypyridine?
The IUPAC name of 1-tert-butyl-3-chlorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-1-fluoro-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;2-tert-butyl-6-methoxypyridine (CID 162173748) is 1-tert-butyl-3-chlorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-1-fluoro-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;2-tert-butyl-6-methoxypyridine.
What is the SMILES notation for 1-tert-butyl-3-chlorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-1-fluoro-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;2-tert-butyl-6-methoxypyridine?
The canonical SMILES for 1-tert-butyl-3-chlorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-1-fluoro-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;2-tert-butyl-6-methoxypyridine is CC(C)(C)c1ccc(F)c(Cl)c1.CC(C)(C)c1cccc(Cl)c1.COc1cc(C(C)(C)C)ccc1F.COc1cccc(C(C)(C)C)c1.COc1cccc(C(C)(C)C)n1.
What is the InChIKey of 1-tert-butyl-3-chlorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-1-fluoro-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;2-tert-butyl-6-methoxypyridine?
The InChIKey is ZOCVFGNXZMDBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FO.C11H16O.C10H12ClF.C10H13Cl.C10H15NO/c1-11(2,3)8-5-6-9(12)10(7-8)13-4;1-11(2,3)9-6-5-7-10(8-9)12-4;1-10(2,3)7-4-5-9(12)8(11)6-7;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-5-7-9(11-8)12-4/h5-7H,1-4H3;5-8H,1-4H3;4-6H,1-3H3;4-7H,1-3H3;5-7H,1-4H3.
What are the key properties of 1-tert-butyl-3-chlorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-1-fluoro-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;2-tert-butyl-6-methoxypyridine?
1-tert-butyl-3-chlorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-1-fluoro-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;2-tert-butyl-6-methoxypyridine has a molecular weight of 867.05 g/mol, XLogP of 15.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-chlorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-1-fluoro-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;2-tert-butyl-6-methoxypyridine is sourced from PubChem (CID 162173748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).