1-(3-bromo-2-methylphenyl)-5,5,5-trifluoropentan-1-ol

C12H14BrF3O — CID 115828367

IUPAC1-(3-bromo-2-methylphenyl)-5,5,5-trifluoropentan-1-ol
SMILESCc1c(Br)cccc1C(O)CCCC(F)(F)F
InChIInChI=1S/C12H14BrF3O/c1-8-9(4-2-5-10(8)13)11(17)6-3-7-12(14,15)16/h2,4-5,11,17H,3,6-7H2,1H3
InChIKeyNIVUALGBXWYMDM-UHFFFAOYSA-N
MW311.14 g/mol
LogP4.52
Rot. Bonds4

About 1-(3-bromo-2-methylphenyl)-5,5,5-trifluoropentan-1-ol

1-(3-bromo-2-methylphenyl)-5,5,5-trifluoropentan-1-ol (PubChem CID 115828367) has the molecular formula C12H14BrF3O and a molecular weight of 311.14 g/mol. Its IUPAC name is 1-(3-bromo-2-methylphenyl)-5,5,5-trifluoropentan-1-ol.

Molecular Properties

Compound Name1-(3-bromo-2-methylphenyl)-5,5,5-trifluoropentan-1-ol
PubChem CID115828367
Molecular FormulaC12H14BrF3O
Molecular Weight311.14 g/mol
Exact Mass310.02
IUPAC Name1-(3-bromo-2-methylphenyl)-5,5,5-trifluoropentan-1-ol
SMILESCc1c(Br)cccc1C(O)CCCC(F)(F)F
InChIInChI=1S/C12H14BrF3O/c1-8-9(4-2-5-10(8)13)11(17)6-3-7-12(14,15)16/h2,4-5,11,17H,3,6-7H2,1H3
InChIKeyNIVUALGBXWYMDM-UHFFFAOYSA-N
XLogP4.52
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-chloro-2-methylphenyl)-5,5,5-trifluoropentan-1-ol
CID 107103457
1-(2-bromo-3-fluorophenyl)-5,5,5-trifluoropentan-1-ol
CID 115828339
1-(3-bromo-2-methylphenyl)pent-4-yn-1-ol
CID 115799431
1-(3-bromo-2-methylphenyl)-3-ethylheptan-1-ol
CID 114981334
1-(3-bromo-2-methylphenyl)-3-methylpentan-1-ol
CID 115789330
1-(5-bromo-2-methylphenyl)-5,5,5-trifluoropentan-1-ol
CID 115828321
1-(3-bromo-2-methylphenyl)-2-(4-chloro-2-fluorophenyl)ethanol
CID 115839758
5,5,5-trifluoro-1-(2-fluorophenyl)pentan-1-ol
CID 115515409
1-(2,3-dimethoxyphenyl)-5,5,5-trifluoropentan-1-ol
CID 115515400
1-(2,3-dimethylphenyl)-5,5,5-trifluoropentan-1-amine
CID 105024239
1-(2-bromo-5-iodophenyl)-5,5,5-trifluoropentan-1-ol
CID 114027276
1-(3-bromo-2-chlorophenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine
CID 105024138

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methylphenyl)-5,5,5-trifluoropentan-1-ol?
The IUPAC name of 1-(3-bromo-2-methylphenyl)-5,5,5-trifluoropentan-1-ol (CID 115828367) is 1-(3-bromo-2-methylphenyl)-5,5,5-trifluoropentan-1-ol.
What is the SMILES notation for 1-(3-bromo-2-methylphenyl)-5,5,5-trifluoropentan-1-ol?
The canonical SMILES for 1-(3-bromo-2-methylphenyl)-5,5,5-trifluoropentan-1-ol is Cc1c(Br)cccc1C(O)CCCC(F)(F)F.
What is the InChIKey of 1-(3-bromo-2-methylphenyl)-5,5,5-trifluoropentan-1-ol?
The InChIKey is NIVUALGBXWYMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3O/c1-8-9(4-2-5-10(8)13)11(17)6-3-7-12(14,15)16/h2,4-5,11,17H,3,6-7H2,1H3.
What are the key properties of 1-(3-bromo-2-methylphenyl)-5,5,5-trifluoropentan-1-ol?
1-(3-bromo-2-methylphenyl)-5,5,5-trifluoropentan-1-ol has a molecular weight of 311.14 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-methylphenyl)-5,5,5-trifluoropentan-1-ol is sourced from PubChem (CID 115828367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).