[3-[[2-bromo-4-(trifluoromethyl)anilino]methyl]phenyl]methanol

C15H13BrF3NO — CID 115512029

IUPAC[3-[[2-bromo-4-(trifluoromethyl)anilino]methyl]phenyl]methanol
SMILESOCc1cccc(CNc2ccc(C(F)(F)F)cc2Br)c1
InChIInChI=1S/C15H13BrF3NO/c16-13-7-12(15(17,18)19)4-5-14(13)20-8-10-2-1-3-11(6-10)9-21/h1-7,20-21H,8-9H2
InChIKeyRCZIPQQMAIBBFO-UHFFFAOYSA-N
MW360.17 g/mol
LogP4.57
Rot. Bonds4

About [3-[[2-bromo-4-(trifluoromethyl)anilino]methyl]phenyl]methanol

[3-[[2-bromo-4-(trifluoromethyl)anilino]methyl]phenyl]methanol (PubChem CID 115512029) has the molecular formula C15H13BrF3NO and a molecular weight of 360.17 g/mol. Its IUPAC name is [3-[[2-bromo-4-(trifluoromethyl)anilino]methyl]phenyl]methanol.

Molecular Properties

Compound Name[3-[[2-bromo-4-(trifluoromethyl)anilino]methyl]phenyl]methanol
PubChem CID115512029
Molecular FormulaC15H13BrF3NO
Molecular Weight360.17 g/mol
Exact Mass359.01
IUPAC Name[3-[[2-bromo-4-(trifluoromethyl)anilino]methyl]phenyl]methanol
SMILESOCc1cccc(CNc2ccc(C(F)(F)F)cc2Br)c1
InChIInChI=1S/C15H13BrF3NO/c16-13-7-12(15(17,18)19)4-5-14(13)20-8-10-2-1-3-11(6-10)9-21/h1-7,20-21H,8-9H2
InChIKeyRCZIPQQMAIBBFO-UHFFFAOYSA-N
XLogP4.57
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.17
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-N-[(3,4-difluorophenyl)methyl]-4-(trifluoromethyl)aniline
CID 115511612
N-[(3-bromophenyl)methyl]-2-fluoro-5-(trifluoromethyl)aniline
CID 63463412
N-[[3-(aminomethyl)phenyl]methyl]-2-fluoro-4-(trifluoromethyl)aniline
CID 107303372
[4-[[2-chloro-4-(trifluoromethyl)anilino]methyl]phenyl]methanol
CID 115969616
2-bromo-N-(pyridazin-3-ylmethyl)-4-(trifluoromethyl)aniline
CID 106896638
2-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 29031697
2-bromo-4-(trifluoromethyl)-N-(5,5,5-trifluoropentyl)aniline
CID 115520630
2-bromo-N-[(2,4-difluorophenyl)methyl]-4-(trifluoromethyl)aniline
CID 115511648
N-benzyl-2-fluoro-4-(trifluoromethyl)aniline
CID 103636039
2-bromo-N-prop-2-enyl-4-(trifluoromethyl)aniline
CID 115511646
[4-[(2-bromo-4-fluoroanilino)methyl]phenyl]methanol
CID 113365750
3-[[2-chloro-4-(trifluoromethyl)anilino]methyl]benzoic acid
CID 155154139

Frequently Asked Questions

What is the IUPAC name of [3-[[2-bromo-4-(trifluoromethyl)anilino]methyl]phenyl]methanol?
The IUPAC name of [3-[[2-bromo-4-(trifluoromethyl)anilino]methyl]phenyl]methanol (CID 115512029) is [3-[[2-bromo-4-(trifluoromethyl)anilino]methyl]phenyl]methanol.
What is the SMILES notation for [3-[[2-bromo-4-(trifluoromethyl)anilino]methyl]phenyl]methanol?
The canonical SMILES for [3-[[2-bromo-4-(trifluoromethyl)anilino]methyl]phenyl]methanol is OCc1cccc(CNc2ccc(C(F)(F)F)cc2Br)c1.
What is the InChIKey of [3-[[2-bromo-4-(trifluoromethyl)anilino]methyl]phenyl]methanol?
The InChIKey is RCZIPQQMAIBBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF3NO/c16-13-7-12(15(17,18)19)4-5-14(13)20-8-10-2-1-3-11(6-10)9-21/h1-7,20-21H,8-9H2.
What are the key properties of [3-[[2-bromo-4-(trifluoromethyl)anilino]methyl]phenyl]methanol?
[3-[[2-bromo-4-(trifluoromethyl)anilino]methyl]phenyl]methanol has a molecular weight of 360.17 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-bromo-4-(trifluoromethyl)anilino]methyl]phenyl]methanol is sourced from PubChem (CID 115512029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).