2-[2-bromo-4-(trifluoromethyl)anilino]-3-methylbutan-1-ol

C12H15BrF3NO — CID 115511777

IUPAC2-[2-bromo-4-(trifluoromethyl)anilino]-3-methylbutan-1-ol
SMILESCC(C)C(CO)Nc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C12H15BrF3NO/c1-7(2)11(6-18)17-10-4-3-8(5-9(10)13)12(14,15)16/h3-5,7,11,17-18H,6H2,1-2H3
InChIKeyBGDUDHATQXLMDT-UHFFFAOYSA-N
MW326.16 g/mol
LogP3.90
Rot. Bonds4

About 2-[2-bromo-4-(trifluoromethyl)anilino]-3-methylbutan-1-ol

2-[2-bromo-4-(trifluoromethyl)anilino]-3-methylbutan-1-ol (PubChem CID 115511777) has the molecular formula C12H15BrF3NO and a molecular weight of 326.16 g/mol. Its IUPAC name is 2-[2-bromo-4-(trifluoromethyl)anilino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name2-[2-bromo-4-(trifluoromethyl)anilino]-3-methylbutan-1-ol
PubChem CID115511777
Molecular FormulaC12H15BrF3NO
Molecular Weight326.16 g/mol
Exact Mass325.03
IUPAC Name2-[2-bromo-4-(trifluoromethyl)anilino]-3-methylbutan-1-ol
SMILESCC(C)C(CO)Nc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C12H15BrF3NO/c1-7(2)11(6-18)17-10-4-3-8(5-9(10)13)12(14,15)16/h3-5,7,11,17-18H,6H2,1-2H3
InChIKeyBGDUDHATQXLMDT-UHFFFAOYSA-N
XLogP3.90
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.16
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-N-(1-chloro-3-methylbutan-2-yl)-4-(trifluoromethyl)aniline
CID 115512308
2-[2-bromo-4-(trifluoromethyl)anilino]-3-methoxypropan-1-ol
CID 114155567
2-bromo-4-(trifluoromethyl)-N-(2,3,3-trimethylbutyl)aniline
CID 83144259
2-N-[2-bromo-4-(trifluoromethyl)phenyl]-4-methylpentane-1,2-diamine
CID 115511911
2-N-[2-bromo-4-(trifluoromethyl)phenyl]butane-1,2-diamine
CID 115511929
2-bromo-N-(3-methylbutyl)-4-(trifluoromethyl)aniline
CID 115511441
2-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-(trifluoromethyl)aniline
CID 115511592
2-bromo-N-(2-methylsulfanylpropyl)-4-(trifluoromethyl)aniline
CID 56636672
N-[1-(2-aminophenyl)ethyl]-2-bromo-4-(trifluoromethyl)aniline
CID 115511995
(2S)-2-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-1-ol
CID 167970384
2-(2-methylpentan-3-ylamino)-5-(trifluoromethyl)benzoic acid
CID 63510052
2-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-(trifluoromethyl)aniline
CID 115511628

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-(trifluoromethyl)anilino]-3-methylbutan-1-ol?
The IUPAC name of 2-[2-bromo-4-(trifluoromethyl)anilino]-3-methylbutan-1-ol (CID 115511777) is 2-[2-bromo-4-(trifluoromethyl)anilino]-3-methylbutan-1-ol.
What is the SMILES notation for 2-[2-bromo-4-(trifluoromethyl)anilino]-3-methylbutan-1-ol?
The canonical SMILES for 2-[2-bromo-4-(trifluoromethyl)anilino]-3-methylbutan-1-ol is CC(C)C(CO)Nc1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of 2-[2-bromo-4-(trifluoromethyl)anilino]-3-methylbutan-1-ol?
The InChIKey is BGDUDHATQXLMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3NO/c1-7(2)11(6-18)17-10-4-3-8(5-9(10)13)12(14,15)16/h3-5,7,11,17-18H,6H2,1-2H3.
What are the key properties of 2-[2-bromo-4-(trifluoromethyl)anilino]-3-methylbutan-1-ol?
2-[2-bromo-4-(trifluoromethyl)anilino]-3-methylbutan-1-ol has a molecular weight of 326.16 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-(trifluoromethyl)anilino]-3-methylbutan-1-ol is sourced from PubChem (CID 115511777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).