4-(3-chloro-4-fluorophenyl)-2-phenylbut-3-yn-2-ol

C16H12ClFO — CID 146002834

IUPAC4-(3-chloro-4-fluorophenyl)-2-phenylbut-3-yn-2-ol
SMILESCC(O)(C#Cc1ccc(F)c(Cl)c1)c1ccccc1
InChIInChI=1S/C16H12ClFO/c1-16(19,13-5-3-2-4-6-13)10-9-12-7-8-15(18)14(17)11-12/h2-8,11,19H,1H3
InChIKeyMBIOWBTYEUKDNF-UHFFFAOYSA-N
MW274.72 g/mol
LogP3.74
Rot. Bonds1

About 4-(3-chloro-4-fluorophenyl)-2-phenylbut-3-yn-2-ol

4-(3-chloro-4-fluorophenyl)-2-phenylbut-3-yn-2-ol (PubChem CID 146002834) has the molecular formula C16H12ClFO and a molecular weight of 274.72 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-2-phenylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-2-phenylbut-3-yn-2-ol
PubChem CID146002834
Molecular FormulaC16H12ClFO
Molecular Weight274.72 g/mol
Exact Mass274.06
IUPAC Name4-(3-chloro-4-fluorophenyl)-2-phenylbut-3-yn-2-ol
SMILESCC(O)(C#Cc1ccc(F)c(Cl)c1)c1ccccc1
InChIInChI=1S/C16H12ClFO/c1-16(19,13-5-3-2-4-6-13)10-9-12-7-8-15(18)14(17)11-12/h2-8,11,19H,1H3
InChIKeyMBIOWBTYEUKDNF-UHFFFAOYSA-N
XLogP3.74
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.72
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-4-(3,4,5-trifluorophenyl)but-3-yn-2-ol
CID 146003785
bis(2,4-diphenylbut-3-yn-2-ol);platinum
CID 11061246
4-(4-methylsulfanylphenyl)-2-phenylbut-3-yn-2-ol
CID 146003701
4-(3,4-dimethoxyphenyl)-2-phenylbut-3-yn-2-ol
CID 146003165
4-[8-(4-chlorophenyl)-6-methylnaphthalen-2-yl]-2-phenylbut-3-yn-2-ol
CID 141324529
4-(6-methoxynaphthalen-2-yl)-2-phenylbut-3-yn-2-ol
CID 146003588
1-[4-(3-hydroxy-3-phenylbut-1-ynyl)phenyl]ethanone
CID 11184641
4-(4-fluoro-2-methylphenyl)-2-phenylbut-3-yn-2-ol
CID 146003482
2-[1-(4-chlorophenyl)-7-(3-hydroxy-3-phenylbut-1-ynyl)-3-methylnaphthalen-2-yl]acetic acid
CID 152648391
5,5,5-trifluoro-2-phenylpent-3-yn-2-ol
CID 4084211
1-(4-chlorophenyl)-1,3-diphenylprop-2-yn-1-ol
CID 46944475
(2S)-2-naphthalen-2-yl-4-phenylbut-3-yn-2-ol
CID 40500418

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-2-phenylbut-3-yn-2-ol?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-2-phenylbut-3-yn-2-ol (CID 146002834) is 4-(3-chloro-4-fluorophenyl)-2-phenylbut-3-yn-2-ol.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-2-phenylbut-3-yn-2-ol?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-2-phenylbut-3-yn-2-ol is CC(O)(C#Cc1ccc(F)c(Cl)c1)c1ccccc1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-2-phenylbut-3-yn-2-ol?
The InChIKey is MBIOWBTYEUKDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFO/c1-16(19,13-5-3-2-4-6-13)10-9-12-7-8-15(18)14(17)11-12/h2-8,11,19H,1H3.
What are the key properties of 4-(3-chloro-4-fluorophenyl)-2-phenylbut-3-yn-2-ol?
4-(3-chloro-4-fluorophenyl)-2-phenylbut-3-yn-2-ol has a molecular weight of 274.72 g/mol, XLogP of 3.74, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-2-phenylbut-3-yn-2-ol is sourced from PubChem (CID 146002834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).