2-[2-bromo-N-propan-2-yl-4-(trifluoromethyl)anilino]ethanol

C12H15BrF3NO — CID 113326013

IUPAC2-[2-bromo-N-propan-2-yl-4-(trifluoromethyl)anilino]ethanol
SMILESCC(C)N(CCO)c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C12H15BrF3NO/c1-8(2)17(5-6-18)11-4-3-9(7-10(11)13)12(14,15)16/h3-4,7-8,18H,5-6H2,1-2H3
InChIKeyXCINELATCYZENE-UHFFFAOYSA-N
MW326.16 g/mol
LogP3.67
Rot. Bonds4

About 2-[2-bromo-N-propan-2-yl-4-(trifluoromethyl)anilino]ethanol

2-[2-bromo-N-propan-2-yl-4-(trifluoromethyl)anilino]ethanol (PubChem CID 113326013) has the molecular formula C12H15BrF3NO and a molecular weight of 326.16 g/mol. Its IUPAC name is 2-[2-bromo-N-propan-2-yl-4-(trifluoromethyl)anilino]ethanol.

Molecular Properties

Compound Name2-[2-bromo-N-propan-2-yl-4-(trifluoromethyl)anilino]ethanol
PubChem CID113326013
Molecular FormulaC12H15BrF3NO
Molecular Weight326.16 g/mol
Exact Mass325.03
IUPAC Name2-[2-bromo-N-propan-2-yl-4-(trifluoromethyl)anilino]ethanol
SMILESCC(C)N(CCO)c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C12H15BrF3NO/c1-8(2)17(5-6-18)11-4-3-9(7-10(11)13)12(14,15)16/h3-4,7-8,18H,5-6H2,1-2H3
InChIKeyXCINELATCYZENE-UHFFFAOYSA-N
XLogP3.67
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.16
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-N-(2-chloroethyl)-N-propan-2-yl-4-(trifluoromethyl)aniline
CID 113326048
2-[(3-bromo-4-pyridinyl)-propan-2-ylamino]ethanol
CID 104777752
3-[2-bromo-N-(2-methylpropyl)-4-(trifluoromethyl)anilino]propanethioamide
CID 115511350
(1R)-1-[3-bromo-4-[ethyl(propan-2-yl)amino]phenyl]ethanol
CID 63370802
3-[5-bromo-N-propan-2-yl-2-(trifluoromethyl)anilino]propan-1-ol
CID 107289791
3-bromo-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarbothioamide
CID 82804443
2-bromo-N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-(trifluoromethyl)aniline
CID 107489656
(1S)-1-[2-bromo-4-(trifluoromethyl)phenyl]ethanamine
CID 131172048
1-[2-bromo-4-(trifluoromethyl)phenyl]-1-butylurea
CID 102405498
(1S)-1-[3-bromo-4-[2-methoxyethyl(propan-2-yl)amino]phenyl]ethanol
CID 82950797
2-[2-(aminomethyl)-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)anilino]ethanol
CID 107478462
2-[2-(aminomethyl)-N-ethyl-4-(trifluoromethyl)anilino]ethanol
CID 54879996

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-N-propan-2-yl-4-(trifluoromethyl)anilino]ethanol?
The IUPAC name of 2-[2-bromo-N-propan-2-yl-4-(trifluoromethyl)anilino]ethanol (CID 113326013) is 2-[2-bromo-N-propan-2-yl-4-(trifluoromethyl)anilino]ethanol.
What is the SMILES notation for 2-[2-bromo-N-propan-2-yl-4-(trifluoromethyl)anilino]ethanol?
The canonical SMILES for 2-[2-bromo-N-propan-2-yl-4-(trifluoromethyl)anilino]ethanol is CC(C)N(CCO)c1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of 2-[2-bromo-N-propan-2-yl-4-(trifluoromethyl)anilino]ethanol?
The InChIKey is XCINELATCYZENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3NO/c1-8(2)17(5-6-18)11-4-3-9(7-10(11)13)12(14,15)16/h3-4,7-8,18H,5-6H2,1-2H3.
What are the key properties of 2-[2-bromo-N-propan-2-yl-4-(trifluoromethyl)anilino]ethanol?
2-[2-bromo-N-propan-2-yl-4-(trifluoromethyl)anilino]ethanol has a molecular weight of 326.16 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-N-propan-2-yl-4-(trifluoromethyl)anilino]ethanol is sourced from PubChem (CID 113326013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).