1-(3-bromo-2,6-difluorophenyl)-4-(4-methylphenyl)butan-2-ol

C17H17BrF2O — CID 106274397

IUPAC1-(3-bromo-2,6-difluorophenyl)-4-(4-methylphenyl)butan-2-ol
SMILESCc1ccc(CCC(O)Cc2c(F)ccc(Br)c2F)cc1
InChIInChI=1S/C17H17BrF2O/c1-11-2-4-12(5-3-11)6-7-13(21)10-14-16(19)9-8-15(18)17(14)20/h2-5,8-9,13,21H,6-7,10H2,1H3
InChIKeyQJDLPIKKWFZAHN-UHFFFAOYSA-N
MW355.22 g/mol
LogP4.57
Rot. Bonds5

About 1-(3-bromo-2,6-difluorophenyl)-4-(4-methylphenyl)butan-2-ol

1-(3-bromo-2,6-difluorophenyl)-4-(4-methylphenyl)butan-2-ol (PubChem CID 106274397) has the molecular formula C17H17BrF2O and a molecular weight of 355.22 g/mol. Its IUPAC name is 1-(3-bromo-2,6-difluorophenyl)-4-(4-methylphenyl)butan-2-ol.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluorophenyl)-4-(4-methylphenyl)butan-2-ol
PubChem CID106274397
Molecular FormulaC17H17BrF2O
Molecular Weight355.22 g/mol
Exact Mass354.04
IUPAC Name1-(3-bromo-2,6-difluorophenyl)-4-(4-methylphenyl)butan-2-ol
SMILESCc1ccc(CCC(O)Cc2c(F)ccc(Br)c2F)cc1
InChIInChI=1S/C17H17BrF2O/c1-11-2-4-12(5-3-11)6-7-13(21)10-14-16(19)9-8-15(18)17(14)20/h2-5,8-9,13,21H,6-7,10H2,1H3
InChIKeyQJDLPIKKWFZAHN-UHFFFAOYSA-N
XLogP4.57
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.22
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1-(3-bromo-2,6-difluorophenyl)-4-(4-methylphenyl)butan-2-ol with MolForge

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

Launch Full Analysis

Related Compounds

1-bromo-3-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-2,4-difluorobenzene
CID 106273817
1,4-bis(4-methylphenyl)butan-2-ol
CID 63016226
1-(3-bromo-2,6-difluorophenyl)-4-pyridin-2-ylbutan-2-ol
CID 106274491
1-(3-bromo-2,6-difluorophenyl)-3-phenylpropan-2-ol
CID 106265334
1-(3-bromo-2,6-difluorophenyl)-5-ethoxypentan-2-ol
CID 106274424
1-(3-bromo-2,6-difluorophenyl)-3-pyridin-4-ylpropan-2-ol
CID 106266424
1-(3-bromo-2,6-difluorophenyl)-3-(2,3-difluorophenyl)propan-2-ol
CID 106274453
1-(3-bromo-2,6-difluorophenyl)-3-(3,4-dichlorophenyl)propan-2-ol
CID 106266420
1-(3-bromo-2,6-difluorophenyl)-4-phenylbutan-2-amine
CID 106267021
6-(3-bromo-2,6-difluorophenyl)-2,2-dimethylhexan-3-ol
CID 106273091
1-(3-bromo-2,6-difluorophenyl)-3-(6-methoxy-3-pyridinyl)propan-2-ol
CID 106266545
1-(3-bromo-2,6-difluorophenyl)-3-(3-chlorophenyl)propan-2-ol
CID 106266378

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-4-(4-methylphenyl)butan-2-ol?
The IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-4-(4-methylphenyl)butan-2-ol (CID 106274397) is 1-(3-bromo-2,6-difluorophenyl)-4-(4-methylphenyl)butan-2-ol.
What is the SMILES notation for 1-(3-bromo-2,6-difluorophenyl)-4-(4-methylphenyl)butan-2-ol?
The canonical SMILES for 1-(3-bromo-2,6-difluorophenyl)-4-(4-methylphenyl)butan-2-ol is Cc1ccc(CCC(O)Cc2c(F)ccc(Br)c2F)cc1.
What is the InChIKey of 1-(3-bromo-2,6-difluorophenyl)-4-(4-methylphenyl)butan-2-ol?
The InChIKey is QJDLPIKKWFZAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF2O/c1-11-2-4-12(5-3-11)6-7-13(21)10-14-16(19)9-8-15(18)17(14)20/h2-5,8-9,13,21H,6-7,10H2,1H3.
What are the key properties of 1-(3-bromo-2,6-difluorophenyl)-4-(4-methylphenyl)butan-2-ol?
1-(3-bromo-2,6-difluorophenyl)-4-(4-methylphenyl)butan-2-ol has a molecular weight of 355.22 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,6-difluorophenyl)-4-(4-methylphenyl)butan-2-ol is sourced from PubChem (CID 106274397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).