1-(3-bromophenyl)-4,4-dimethylpentan-2-ol

C13H19BrO — CID 63015862

IUPAC1-(3-bromophenyl)-4,4-dimethylpentan-2-ol
SMILESCC(C)(C)CC(O)Cc1cccc(Br)c1
InChIInChI=1S/C13H19BrO/c1-13(2,3)9-12(15)8-10-5-4-6-11(14)7-10/h4-7,12,15H,8-9H2,1-3H3
InChIKeyNTRNSZZKNGBUNO-UHFFFAOYSA-N
MW271.20 g/mol
LogP3.79
Rot. Bonds3

About 1-(3-bromophenyl)-4,4-dimethylpentan-2-ol

1-(3-bromophenyl)-4,4-dimethylpentan-2-ol (PubChem CID 63015862) has the molecular formula C13H19BrO and a molecular weight of 271.20 g/mol. Its IUPAC name is 1-(3-bromophenyl)-4,4-dimethylpentan-2-ol.

Molecular Properties

Compound Name1-(3-bromophenyl)-4,4-dimethylpentan-2-ol
PubChem CID63015862
Molecular FormulaC13H19BrO
Molecular Weight271.20 g/mol
Exact Mass270.06
IUPAC Name1-(3-bromophenyl)-4,4-dimethylpentan-2-ol
SMILESCC(C)(C)CC(O)Cc1cccc(Br)c1
InChIInChI=1S/C13H19BrO/c1-13(2,3)9-12(15)8-10-5-4-6-11(14)7-10/h4-7,12,15H,8-9H2,1-3H3
InChIKeyNTRNSZZKNGBUNO-UHFFFAOYSA-N
XLogP3.79
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-chlorophenyl)-4,4-dimethylpentan-2-ol
CID 63016982
1-(3-bromophenyl)-4-ethylhexan-2-ol
CID 82919634
1-bromo-3-(2-bromo-3,3-dimethylbutyl)benzene
CID 63530904
1-(3-bromophenyl)octan-2-ol
CID 63411241
1-(3-bromophenyl)-4-methylidenehexan-2-ol
CID 66045073
1-(3-bromophenyl)-3-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 62608406
1-(3-bromophenyl)-N,4,6,6-tetramethylheptan-2-amine
CID 115789167
1-(3-bromophenyl)-5-methylsulfanylpentan-2-ol
CID 103089773
2-[(3-bromophenyl)methyl]-5,5-dimethylhexan-1-ol
CID 66060363
1-(3-bromophenyl)-4-ethoxybutan-2-ol
CID 62607821
1-(3,4-dichlorophenyl)-4,4-dimethylpentan-2-ol
CID 63046678
5-(3-bromophenyl)-4-methylpentan-2-ol
CID 64719451

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-4,4-dimethylpentan-2-ol?
The IUPAC name of 1-(3-bromophenyl)-4,4-dimethylpentan-2-ol (CID 63015862) is 1-(3-bromophenyl)-4,4-dimethylpentan-2-ol.
What is the SMILES notation for 1-(3-bromophenyl)-4,4-dimethylpentan-2-ol?
The canonical SMILES for 1-(3-bromophenyl)-4,4-dimethylpentan-2-ol is CC(C)(C)CC(O)Cc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-4,4-dimethylpentan-2-ol?
The InChIKey is NTRNSZZKNGBUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO/c1-13(2,3)9-12(15)8-10-5-4-6-11(14)7-10/h4-7,12,15H,8-9H2,1-3H3.
What are the key properties of 1-(3-bromophenyl)-4,4-dimethylpentan-2-ol?
1-(3-bromophenyl)-4,4-dimethylpentan-2-ol has a molecular weight of 271.20 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-4,4-dimethylpentan-2-ol is sourced from PubChem (CID 63015862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).