4-chloro-1-(3-fluoro-4-methoxyphenyl)-2-phenylbutan-2-ol

C17H18ClFO2 — CID 116696364

IUPAC4-chloro-1-(3-fluoro-4-methoxyphenyl)-2-phenylbutan-2-ol
SMILESCOc1ccc(CC(O)(CCCl)c2ccccc2)cc1F
InChIInChI=1S/C17H18ClFO2/c1-21-16-8-7-13(11-15(16)19)12-17(20,9-10-18)14-5-3-2-4-6-14/h2-8,11,20H,9-10,12H2,1H3
InChIKeyYRUSXTJOHLSERU-UHFFFAOYSA-N
MW308.78 g/mol
LogP3.89
Rot. Bonds6

About 4-chloro-1-(3-fluoro-4-methoxyphenyl)-2-phenylbutan-2-ol

4-chloro-1-(3-fluoro-4-methoxyphenyl)-2-phenylbutan-2-ol (PubChem CID 116696364) has the molecular formula C17H18ClFO2 and a molecular weight of 308.78 g/mol. Its IUPAC name is 4-chloro-1-(3-fluoro-4-methoxyphenyl)-2-phenylbutan-2-ol.

Molecular Properties

Compound Name4-chloro-1-(3-fluoro-4-methoxyphenyl)-2-phenylbutan-2-ol
PubChem CID116696364
Molecular FormulaC17H18ClFO2
Molecular Weight308.78 g/mol
Exact Mass308.10
IUPAC Name4-chloro-1-(3-fluoro-4-methoxyphenyl)-2-phenylbutan-2-ol
SMILESCOc1ccc(CC(O)(CCCl)c2ccccc2)cc1F
InChIInChI=1S/C17H18ClFO2/c1-21-16-8-7-13(11-15(16)19)12-17(20,9-10-18)14-5-3-2-4-6-14/h2-8,11,20H,9-10,12H2,1H3
InChIKeyYRUSXTJOHLSERU-UHFFFAOYSA-N
XLogP3.89
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.78
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluoro-4-methoxyphenyl)-2-phenylpentan-2-ol
CID 65146578
4-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-2-fluoro-1-methoxybenzene
CID 79446584
2-[(3-fluoro-4-methoxyphenyl)methyl]-2-phenylbutan-1-ol
CID 66059563
1-amino-3-(3,4-dimethoxyphenyl)-2-phenylpropan-2-ol
CID 57223105
1-(3,4-difluorophenyl)-3-methoxy-2-phenylpropan-2-ol
CID 103465180
1-(3-fluoro-4-methoxyphenyl)-2-(2-methylphenyl)propan-2-ol
CID 65144733
2-(4-ethylphenyl)-1-(3-fluoro-4-methoxyphenyl)propan-2-ol
CID 65147032
1-(3-chloro-4-fluorophenyl)-3-methoxy-2-phenylpropan-2-ol
CID 103465196
2-(3,4-dimethylphenyl)-1-(3-fluoro-4-methoxyphenyl)propan-2-ol
CID 65146874
2-benzyl-1-(3-fluoro-4-methoxyphenyl)butan-2-amine
CID 79008622
1-(3-fluoro-4-methoxyphenyl)-2-methylhex-5-en-2-ol
CID 113437948
1-(3-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)propan-2-amine
CID 62621995

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(3-fluoro-4-methoxyphenyl)-2-phenylbutan-2-ol?
The IUPAC name of 4-chloro-1-(3-fluoro-4-methoxyphenyl)-2-phenylbutan-2-ol (CID 116696364) is 4-chloro-1-(3-fluoro-4-methoxyphenyl)-2-phenylbutan-2-ol.
What is the SMILES notation for 4-chloro-1-(3-fluoro-4-methoxyphenyl)-2-phenylbutan-2-ol?
The canonical SMILES for 4-chloro-1-(3-fluoro-4-methoxyphenyl)-2-phenylbutan-2-ol is COc1ccc(CC(O)(CCCl)c2ccccc2)cc1F.
What is the InChIKey of 4-chloro-1-(3-fluoro-4-methoxyphenyl)-2-phenylbutan-2-ol?
The InChIKey is YRUSXTJOHLSERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFO2/c1-21-16-8-7-13(11-15(16)19)12-17(20,9-10-18)14-5-3-2-4-6-14/h2-8,11,20H,9-10,12H2,1H3.
What are the key properties of 4-chloro-1-(3-fluoro-4-methoxyphenyl)-2-phenylbutan-2-ol?
4-chloro-1-(3-fluoro-4-methoxyphenyl)-2-phenylbutan-2-ol has a molecular weight of 308.78 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(3-fluoro-4-methoxyphenyl)-2-phenylbutan-2-ol is sourced from PubChem (CID 116696364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).