3-[2-bromo-5-(trifluoromethyl)anilino]-2,2-dimethylpropan-1-ol

C12H15BrF3NO — CID 114042680

IUPAC3-[2-bromo-5-(trifluoromethyl)anilino]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CNc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C12H15BrF3NO/c1-11(2,7-18)6-17-10-5-8(12(14,15)16)3-4-9(10)13/h3-5,17-18H,6-7H2,1-2H3
InChIKeyGKSLKFCOFHYYRY-UHFFFAOYSA-N
MW326.16 g/mol
LogP3.90
Rot. Bonds4

About 3-[2-bromo-5-(trifluoromethyl)anilino]-2,2-dimethylpropan-1-ol

3-[2-bromo-5-(trifluoromethyl)anilino]-2,2-dimethylpropan-1-ol (PubChem CID 114042680) has the molecular formula C12H15BrF3NO and a molecular weight of 326.16 g/mol. Its IUPAC name is 3-[2-bromo-5-(trifluoromethyl)anilino]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-[2-bromo-5-(trifluoromethyl)anilino]-2,2-dimethylpropan-1-ol
PubChem CID114042680
Molecular FormulaC12H15BrF3NO
Molecular Weight326.16 g/mol
Exact Mass325.03
IUPAC Name3-[2-bromo-5-(trifluoromethyl)anilino]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CNc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C12H15BrF3NO/c1-11(2,7-18)6-17-10-5-8(12(14,15)16)3-4-9(10)13/h3-5,17-18H,6-7H2,1-2H3
InChIKeyGKSLKFCOFHYYRY-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

3-(2-bromoanilino)-2,2-dimethylpropan-1-ol
CID 81414093
2-bromo-N-(4-methylpentyl)-5-(trifluoromethyl)aniline
CID 114042779
2-bromo-N-(2-ethylsulfanylethyl)-5-(trifluoromethyl)aniline
CID 114042790
2-bromo-5-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 82757110
3-(5-bromo-2-fluoroanilino)-2,2-dimethylpropan-1-ol
CID 81414519
2-bromo-N-(2,2-dimethylbutyl)-5-(trifluoromethyl)benzamide
CID 103461931
3-[2-bromo-5-(trifluoromethyl)anilino]butanoic acid
CID 114042821
2-acetamido-N-[2-bromo-5-(trifluoromethyl)phenyl]acetamide
CID 114042935
N-[2-bromo-5-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 114042936
3-[2-amino-4-(trifluoromethyl)anilino]-2-methylpropane-1,2-diol
CID 66169467
3-(5-chloro-2-fluoroanilino)-2,2-dimethylpropan-1-ol
CID 81413950
3-(2,4-difluoroanilino)-2,2-dimethylpropan-1-ol
CID 81414588

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-5-(trifluoromethyl)anilino]-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-[2-bromo-5-(trifluoromethyl)anilino]-2,2-dimethylpropan-1-ol (CID 114042680) is 3-[2-bromo-5-(trifluoromethyl)anilino]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-[2-bromo-5-(trifluoromethyl)anilino]-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-[2-bromo-5-(trifluoromethyl)anilino]-2,2-dimethylpropan-1-ol is CC(C)(CO)CNc1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of 3-[2-bromo-5-(trifluoromethyl)anilino]-2,2-dimethylpropan-1-ol?
The InChIKey is GKSLKFCOFHYYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3NO/c1-11(2,7-18)6-17-10-5-8(12(14,15)16)3-4-9(10)13/h3-5,17-18H,6-7H2,1-2H3.
What are the key properties of 3-[2-bromo-5-(trifluoromethyl)anilino]-2,2-dimethylpropan-1-ol?
3-[2-bromo-5-(trifluoromethyl)anilino]-2,2-dimethylpropan-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 3-[2-bromo-5-(trifluoromethyl)anilino]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 114042680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).