2-(4-bromoanilino)-2-(4-fluorophenyl)butan-1-ol

C16H17BrFNO — CID 61047652

IUPAC2-(4-bromoanilino)-2-(4-fluorophenyl)butan-1-ol
SMILESCCC(CO)(Nc1ccc(Br)cc1)c1ccc(F)cc1
InChIInChI=1S/C16H17BrFNO/c1-2-16(11-20,12-3-7-14(18)8-4-12)19-15-9-5-13(17)6-10-15/h3-10,19-20H,2,11H2,1H3
InChIKeyMPYHSYSZYWPWFA-UHFFFAOYSA-N
MW338.22 g/mol
LogP4.30
Rot. Bonds5

About 2-(4-bromoanilino)-2-(4-fluorophenyl)butan-1-ol

2-(4-bromoanilino)-2-(4-fluorophenyl)butan-1-ol (PubChem CID 61047652) has the molecular formula C16H17BrFNO and a molecular weight of 338.22 g/mol. Its IUPAC name is 2-(4-bromoanilino)-2-(4-fluorophenyl)butan-1-ol.

Molecular Properties

Compound Name2-(4-bromoanilino)-2-(4-fluorophenyl)butan-1-ol
PubChem CID61047652
Molecular FormulaC16H17BrFNO
Molecular Weight338.22 g/mol
Exact Mass337.05
IUPAC Name2-(4-bromoanilino)-2-(4-fluorophenyl)butan-1-ol
SMILESCCC(CO)(Nc1ccc(Br)cc1)c1ccc(F)cc1
InChIInChI=1S/C16H17BrFNO/c1-2-16(11-20,12-3-7-14(18)8-4-12)19-15-9-5-13(17)6-10-15/h3-10,19-20H,2,11H2,1H3
InChIKeyMPYHSYSZYWPWFA-UHFFFAOYSA-N
XLogP4.30
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-(4-bromoanilino)-2-(4-fluorophenyl)butan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoanilino)-2-(4-fluorophenyl)butan-1-ol?
The IUPAC name of 2-(4-bromoanilino)-2-(4-fluorophenyl)butan-1-ol (CID 61047652) is 2-(4-bromoanilino)-2-(4-fluorophenyl)butan-1-ol.
What is the SMILES notation for 2-(4-bromoanilino)-2-(4-fluorophenyl)butan-1-ol?
The canonical SMILES for 2-(4-bromoanilino)-2-(4-fluorophenyl)butan-1-ol is CCC(CO)(Nc1ccc(Br)cc1)c1ccc(F)cc1.
What is the InChIKey of 2-(4-bromoanilino)-2-(4-fluorophenyl)butan-1-ol?
The InChIKey is MPYHSYSZYWPWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO/c1-2-16(11-20,12-3-7-14(18)8-4-12)19-15-9-5-13(17)6-10-15/h3-10,19-20H,2,11H2,1H3.
What are the key properties of 2-(4-bromoanilino)-2-(4-fluorophenyl)butan-1-ol?
2-(4-bromoanilino)-2-(4-fluorophenyl)butan-1-ol has a molecular weight of 338.22 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoanilino)-2-(4-fluorophenyl)butan-1-ol is sourced from PubChem (CID 61047652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).