1-(4-bromo-2-chlorophenyl)-3,4,4-trimethylpentan-2-ol

C14H20BrClO — CID 114270641

IUPAC1-(4-bromo-2-chlorophenyl)-3,4,4-trimethylpentan-2-ol
SMILESCC(C(O)Cc1ccc(Br)cc1Cl)C(C)(C)C
InChIInChI=1S/C14H20BrClO/c1-9(14(2,3)4)13(17)7-10-5-6-11(15)8-12(10)16/h5-6,8-9,13,17H,7H2,1-4H3
InChIKeyNCIFZSACEJVHFH-UHFFFAOYSA-N
MW319.67 g/mol
LogP4.69
Rot. Bonds3

About 1-(4-bromo-2-chlorophenyl)-3,4,4-trimethylpentan-2-ol

1-(4-bromo-2-chlorophenyl)-3,4,4-trimethylpentan-2-ol (PubChem CID 114270641) has the molecular formula C14H20BrClO and a molecular weight of 319.67 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3,4,4-trimethylpentan-2-ol.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3,4,4-trimethylpentan-2-ol
PubChem CID114270641
Molecular FormulaC14H20BrClO
Molecular Weight319.67 g/mol
Exact Mass318.04
IUPAC Name1-(4-bromo-2-chlorophenyl)-3,4,4-trimethylpentan-2-ol
SMILESCC(C(O)Cc1ccc(Br)cc1Cl)C(C)(C)C
InChIInChI=1S/C14H20BrClO/c1-9(14(2,3)4)13(17)7-10-5-6-11(15)8-12(10)16/h5-6,8-9,13,17H,7H2,1-4H3
InChIKeyNCIFZSACEJVHFH-UHFFFAOYSA-N
XLogP4.69
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.67
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-(4-bromo-2-chlorophenyl)-3,4,4-trimethylpentan-2-ol with MolForge

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Related Compounds

1-(4-bromo-2-chlorophenyl)-3,5-dimethylhexan-2-ol
CID 114200534
4-bromo-2-chloro-1-(2-chloropropyl)benzene
CID 130480423
3-(4-bromo-2-chlorophenyl)-1-cyclohexyl-1-methoxypropan-2-ol
CID 116756312
1-(4-bromo-2-chlorophenyl)-3,3-dimethyl-N-propylbutan-2-amine
CID 113471252
1-(4-bromo-2-chlorophenyl)-3-butan-2-ylsulfanylpropan-2-ol
CID 113471219
N-[3-(4-bromo-2-chlorophenyl)-2-fluoropropyl]-2-methylpropan-2-amine
CID 107446691
3-[(4-bromo-2-chlorophenyl)methyl]-N-ethyl-4-methylpentan-2-amine
CID 113471085
1-(5-chloro-2-methoxyphenyl)-3,4,4-trimethylpentan-2-ol
CID 114270657
(2S)-N-[(4-bromo-2-chlorophenyl)methyl]-3-methylbutan-2-amine
CID 97357838
(2S)-2-[(4-bromo-2-chlorophenyl)methylamino]-3-methylbutan-1-ol
CID 114986509
1-(4-bromo-2-chlorophenyl)-N-ethyl-3-methoxy-4,4-dimethylpentan-2-amine
CID 116724731
1-(4-bromo-2-chlorophenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine
CID 116725530

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-3,4,4-trimethylpentan-2-ol?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3,4,4-trimethylpentan-2-ol (CID 114270641) is 1-(4-bromo-2-chlorophenyl)-3,4,4-trimethylpentan-2-ol.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3,4,4-trimethylpentan-2-ol?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3,4,4-trimethylpentan-2-ol is CC(C(O)Cc1ccc(Br)cc1Cl)C(C)(C)C.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3,4,4-trimethylpentan-2-ol?
The InChIKey is NCIFZSACEJVHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClO/c1-9(14(2,3)4)13(17)7-10-5-6-11(15)8-12(10)16/h5-6,8-9,13,17H,7H2,1-4H3.
What are the key properties of 1-(4-bromo-2-chlorophenyl)-3,4,4-trimethylpentan-2-ol?
1-(4-bromo-2-chlorophenyl)-3,4,4-trimethylpentan-2-ol has a molecular weight of 319.67 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-3,4,4-trimethylpentan-2-ol is sourced from PubChem (CID 114270641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).