3-(5-bromo-2-chloroanilino)-1,1,1-trifluoropropan-2-ol

C9H8BrClF3NO — CID 63901696

IUPAC3-(5-bromo-2-chloroanilino)-1,1,1-trifluoropropan-2-ol
SMILESOC(CNc1cc(Br)ccc1Cl)C(F)(F)F
InChIInChI=1S/C9H8BrClF3NO/c10-5-1-2-6(11)7(3-5)15-4-8(16)9(12,13)14/h1-3,8,15-16H,4H2
InChIKeyQWTNRAQGEIIQFV-UHFFFAOYSA-N
MW318.52 g/mol
LogP3.44
Rot. Bonds3

About 3-(5-bromo-2-chloroanilino)-1,1,1-trifluoropropan-2-ol

3-(5-bromo-2-chloroanilino)-1,1,1-trifluoropropan-2-ol (PubChem CID 63901696) has the molecular formula C9H8BrClF3NO and a molecular weight of 318.52 g/mol. Its IUPAC name is 3-(5-bromo-2-chloroanilino)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-(5-bromo-2-chloroanilino)-1,1,1-trifluoropropan-2-ol
PubChem CID63901696
Molecular FormulaC9H8BrClF3NO
Molecular Weight318.52 g/mol
Exact Mass316.94
IUPAC Name3-(5-bromo-2-chloroanilino)-1,1,1-trifluoropropan-2-ol
SMILESOC(CNc1cc(Br)ccc1Cl)C(F)(F)F
InChIInChI=1S/C9H8BrClF3NO/c10-5-1-2-6(11)7(3-5)15-4-8(16)9(12,13)14/h1-3,8,15-16H,4H2
InChIKeyQWTNRAQGEIIQFV-UHFFFAOYSA-N
XLogP3.44
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.52
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-chloroanilino)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-(5-bromo-2-chloroanilino)-1,1,1-trifluoropropan-2-ol (CID 63901696) is 3-(5-bromo-2-chloroanilino)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-(5-bromo-2-chloroanilino)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-(5-bromo-2-chloroanilino)-1,1,1-trifluoropropan-2-ol is OC(CNc1cc(Br)ccc1Cl)C(F)(F)F.
What is the InChIKey of 3-(5-bromo-2-chloroanilino)-1,1,1-trifluoropropan-2-ol?
The InChIKey is QWTNRAQGEIIQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClF3NO/c10-5-1-2-6(11)7(3-5)15-4-8(16)9(12,13)14/h1-3,8,15-16H,4H2.
What are the key properties of 3-(5-bromo-2-chloroanilino)-1,1,1-trifluoropropan-2-ol?
3-(5-bromo-2-chloroanilino)-1,1,1-trifluoropropan-2-ol has a molecular weight of 318.52 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-chloroanilino)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 63901696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).