1-[5-bromo-2-(trifluoromethyl)anilino]pentan-2-ol

C12H15BrF3NO — CID 107286594

IUPAC1-[5-bromo-2-(trifluoromethyl)anilino]pentan-2-ol
SMILESCCCC(O)CNc1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C12H15BrF3NO/c1-2-3-9(18)7-17-11-6-8(13)4-5-10(11)12(14,15)16/h4-6,9,17-18H,2-3,7H2,1H3
InChIKeyQCSIBVVAXRUROV-UHFFFAOYSA-N
MW326.16 g/mol
LogP4.04
Rot. Bonds5

About 1-[5-bromo-2-(trifluoromethyl)anilino]pentan-2-ol

1-[5-bromo-2-(trifluoromethyl)anilino]pentan-2-ol (PubChem CID 107286594) has the molecular formula C12H15BrF3NO and a molecular weight of 326.16 g/mol. Its IUPAC name is 1-[5-bromo-2-(trifluoromethyl)anilino]pentan-2-ol.

Molecular Properties

Compound Name1-[5-bromo-2-(trifluoromethyl)anilino]pentan-2-ol
PubChem CID107286594
Molecular FormulaC12H15BrF3NO
Molecular Weight326.16 g/mol
Exact Mass325.03
IUPAC Name1-[5-bromo-2-(trifluoromethyl)anilino]pentan-2-ol
SMILESCCCC(O)CNc1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C12H15BrF3NO/c1-2-3-9(18)7-17-11-6-8(13)4-5-10(11)12(14,15)16/h4-6,9,17-18H,2-3,7H2,1H3
InChIKeyQCSIBVVAXRUROV-UHFFFAOYSA-N
XLogP4.04
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.16
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-N-propyl-2-(trifluoromethyl)aniline
CID 107285802
3-[5-bromo-2-(trifluoromethyl)anilino]-2-hydroxypropanamide
CID 106171079
2-[5-bromo-2-(trifluoromethyl)anilino]-1-cyclopropylethanol
CID 107286259
5-bromo-N-(2-ethoxypropyl)-2-(trifluoromethyl)aniline
CID 107286561
5-bromo-N-butyl-2-(trifluoromethyl)aniline
CID 107285846
1-[4-bromo-2-(trifluoromethyl)anilino]-4,4-dimethylpentan-2-ol
CID 107153157
5-bromo-N-(2-phenylpropyl)-2-(trifluoromethyl)aniline
CID 107286537
3-[[4-bromo-2-(trifluoromethyl)anilino]methyl]hexan-1-ol
CID 106115734
1-(2,5-dibromoanilino)butan-2-ol
CID 61467144
1-[2-fluoro-4-(trifluoromethyl)anilino]pentan-2-ol
CID 113236994
4-[5-bromo-2-(trifluoromethyl)anilino]-2-methylbutanoic acid
CID 107285618
3-[5-methyl-2-(trifluoromethyl)anilino]propane-1,2-diol
CID 168593240

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(trifluoromethyl)anilino]pentan-2-ol?
The IUPAC name of 1-[5-bromo-2-(trifluoromethyl)anilino]pentan-2-ol (CID 107286594) is 1-[5-bromo-2-(trifluoromethyl)anilino]pentan-2-ol.
What is the SMILES notation for 1-[5-bromo-2-(trifluoromethyl)anilino]pentan-2-ol?
The canonical SMILES for 1-[5-bromo-2-(trifluoromethyl)anilino]pentan-2-ol is CCCC(O)CNc1cc(Br)ccc1C(F)(F)F.
What is the InChIKey of 1-[5-bromo-2-(trifluoromethyl)anilino]pentan-2-ol?
The InChIKey is QCSIBVVAXRUROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3NO/c1-2-3-9(18)7-17-11-6-8(13)4-5-10(11)12(14,15)16/h4-6,9,17-18H,2-3,7H2,1H3.
What are the key properties of 1-[5-bromo-2-(trifluoromethyl)anilino]pentan-2-ol?
1-[5-bromo-2-(trifluoromethyl)anilino]pentan-2-ol has a molecular weight of 326.16 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(trifluoromethyl)anilino]pentan-2-ol is sourced from PubChem (CID 107286594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).