(3S)-2-[2-(4-bromo-3-chlorophenyl)propan-2-yl]-3-methylpentan-1-ol

C15H22BrClO — CID 163527134

IUPAC(3S)-2-[2-(4-bromo-3-chlorophenyl)propan-2-yl]-3-methylpentan-1-ol
SMILESCC[C@H](C)C(CO)C(C)(C)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C15H22BrClO/c1-5-10(2)12(9-18)15(3,4)11-6-7-13(16)14(17)8-11/h6-8,10,12,18H,5,9H2,1-4H3/t10-,12?/m0/s1
InChIKeyZGVNLGZXGRMRIL-NUHJPDEHSA-N
MW333.70 g/mol
LogP5.03
Rot. Bonds5

About (3S)-2-[2-(4-bromo-3-chlorophenyl)propan-2-yl]-3-methylpentan-1-ol

(3S)-2-[2-(4-bromo-3-chlorophenyl)propan-2-yl]-3-methylpentan-1-ol (PubChem CID 163527134) has the molecular formula C15H22BrClO and a molecular weight of 333.70 g/mol. Its IUPAC name is (3S)-2-[2-(4-bromo-3-chlorophenyl)propan-2-yl]-3-methylpentan-1-ol.

Molecular Properties

Compound Name(3S)-2-[2-(4-bromo-3-chlorophenyl)propan-2-yl]-3-methylpentan-1-ol
PubChem CID163527134
Molecular FormulaC15H22BrClO
Molecular Weight333.70 g/mol
Exact Mass332.05
IUPAC Name(3S)-2-[2-(4-bromo-3-chlorophenyl)propan-2-yl]-3-methylpentan-1-ol
SMILESCC[C@H](C)C(CO)C(C)(C)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C15H22BrClO/c1-5-10(2)12(9-18)15(3,4)11-6-7-13(16)14(17)8-11/h6-8,10,12,18H,5,9H2,1-4H3/t10-,12?/m0/s1
InChIKeyZGVNLGZXGRMRIL-NUHJPDEHSA-N
XLogP5.03
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.70
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[1-amino-1-(4-bromo-3-chlorophenyl)ethyl]-3-methylpentan-1-ol
CID 139533210
(3R)-3-(4-bromo-3-chlorophenyl)-4-[(R)-tert-butylsulfinyl]-3-methyl-2-propan-2-ylbutan-1-ol
CID 161076710
(2S)-2-amino-2-(4-bromo-3-chlorophenyl)propan-1-ol
CID 130721867
ethyl (2S)-2-[(1R)-1-(4-bromo-3-chlorophenyl)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]-3-methylpentanoate
CID 153435935
3-(4-bromo-3-chlorophenyl)-1,1,1-trifluoro-3-methylbutan-2-amine
CID 132588809
1-(4-bromo-3-chlorophenyl)-1-phenylethanol
CID 66915599
ethyl 2-(4-bromo-3-chlorophenyl)propanoate
CID 105426704
N-[(4-bromo-3-chlorophenyl)methyl]-2-methyl-N-propan-2-ylpropan-2-amine
CID 155635571
3-(4-bromo-3-chlorophenoxy)-2,2-dimethylpropan-1-ol
CID 175336330
3-(3,4-dichlorophenyl)-3-methylbutan-2-ol
CID 66740002
(2R)-2-(4-bromo-3-chlorophenyl)-2-(methylamino)ethanol
CID 130740818
2-amino-2-(4-bromo-3-chlorophenyl)ethanol
CID 77130463

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-(4-bromo-3-chlorophenyl)propan-2-yl]-3-methylpentan-1-ol?
The IUPAC name of (3S)-2-[2-(4-bromo-3-chlorophenyl)propan-2-yl]-3-methylpentan-1-ol (CID 163527134) is (3S)-2-[2-(4-bromo-3-chlorophenyl)propan-2-yl]-3-methylpentan-1-ol.
What is the SMILES notation for (3S)-2-[2-(4-bromo-3-chlorophenyl)propan-2-yl]-3-methylpentan-1-ol?
The canonical SMILES for (3S)-2-[2-(4-bromo-3-chlorophenyl)propan-2-yl]-3-methylpentan-1-ol is CC[C@H](C)C(CO)C(C)(C)c1ccc(Br)c(Cl)c1.
What is the InChIKey of (3S)-2-[2-(4-bromo-3-chlorophenyl)propan-2-yl]-3-methylpentan-1-ol?
The InChIKey is ZGVNLGZXGRMRIL-NUHJPDEHSA-N. The full InChI is InChI=1S/C15H22BrClO/c1-5-10(2)12(9-18)15(3,4)11-6-7-13(16)14(17)8-11/h6-8,10,12,18H,5,9H2,1-4H3/t10-,12?/m0/s1.
What are the key properties of (3S)-2-[2-(4-bromo-3-chlorophenyl)propan-2-yl]-3-methylpentan-1-ol?
(3S)-2-[2-(4-bromo-3-chlorophenyl)propan-2-yl]-3-methylpentan-1-ol has a molecular weight of 333.70 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[2-(4-bromo-3-chlorophenyl)propan-2-yl]-3-methylpentan-1-ol is sourced from PubChem (CID 163527134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).