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

C11H13BrF3NO — CID 60883924

IUPAC1-[4-bromo-2-(trifluoromethyl)anilino]butan-2-ol
SMILESCCC(O)CNc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H13BrF3NO/c1-2-8(17)6-16-10-4-3-7(12)5-9(10)11(13,14)15/h3-5,8,16-17H,2,6H2,1H3
InChIKeyKARYMGUUJVKVLK-UHFFFAOYSA-N
MW312.13 g/mol
LogP3.65
Rot. Bonds4

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

1-[4-bromo-2-(trifluoromethyl)anilino]butan-2-ol (PubChem CID 60883924) has the molecular formula C11H13BrF3NO and a molecular weight of 312.13 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethyl)anilino]butan-2-ol.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethyl)anilino]butan-2-ol
PubChem CID60883924
Molecular FormulaC11H13BrF3NO
Molecular Weight312.13 g/mol
Exact Mass311.01
IUPAC Name1-[4-bromo-2-(trifluoromethyl)anilino]butan-2-ol
SMILESCCC(O)CNc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H13BrF3NO/c1-2-8(17)6-16-10-4-3-7(12)5-9(10)11(13,14)15/h3-5,8,16-17H,2,6H2,1H3
InChIKeyKARYMGUUJVKVLK-UHFFFAOYSA-N
XLogP3.65
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.13
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(trifluoromethyl)anilino]butan-2-ol?
The IUPAC name of 1-[4-bromo-2-(trifluoromethyl)anilino]butan-2-ol (CID 60883924) is 1-[4-bromo-2-(trifluoromethyl)anilino]butan-2-ol.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethyl)anilino]butan-2-ol?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethyl)anilino]butan-2-ol is CCC(O)CNc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethyl)anilino]butan-2-ol?
The InChIKey is KARYMGUUJVKVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3NO/c1-2-8(17)6-16-10-4-3-7(12)5-9(10)11(13,14)15/h3-5,8,16-17H,2,6H2,1H3.
What are the key properties of 1-[4-bromo-2-(trifluoromethyl)anilino]butan-2-ol?
1-[4-bromo-2-(trifluoromethyl)anilino]butan-2-ol has a molecular weight of 312.13 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(trifluoromethyl)anilino]butan-2-ol is sourced from PubChem (CID 60883924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).