4-[1-(5-chloro-2-fluorophenyl)-2-hydroxypropan-2-yl]benzonitrile

C16H13ClFNO — CID 103047735

IUPAC4-[1-(5-chloro-2-fluorophenyl)-2-hydroxypropan-2-yl]benzonitrile
SMILESCC(O)(Cc1cc(Cl)ccc1F)c1ccc(C#N)cc1
InChIInChI=1S/C16H13ClFNO/c1-16(20,13-4-2-11(10-19)3-5-13)9-12-8-14(17)6-7-15(12)18/h2-8,20H,9H2,1H3
InChIKeyJDHAJJWLSYJHER-UHFFFAOYSA-N
MW289.74 g/mol
LogP3.80
Rot. Bonds3

About 4-[1-(5-chloro-2-fluorophenyl)-2-hydroxypropan-2-yl]benzonitrile

4-[1-(5-chloro-2-fluorophenyl)-2-hydroxypropan-2-yl]benzonitrile (PubChem CID 103047735) has the molecular formula C16H13ClFNO and a molecular weight of 289.74 g/mol. Its IUPAC name is 4-[1-(5-chloro-2-fluorophenyl)-2-hydroxypropan-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-(5-chloro-2-fluorophenyl)-2-hydroxypropan-2-yl]benzonitrile
PubChem CID103047735
Molecular FormulaC16H13ClFNO
Molecular Weight289.74 g/mol
Exact Mass289.07
IUPAC Name4-[1-(5-chloro-2-fluorophenyl)-2-hydroxypropan-2-yl]benzonitrile
SMILESCC(O)(Cc1cc(Cl)ccc1F)c1ccc(C#N)cc1
InChIInChI=1S/C16H13ClFNO/c1-16(20,13-4-2-11(10-19)3-5-13)9-12-8-14(17)6-7-15(12)18/h2-8,20H,9H2,1H3
InChIKeyJDHAJJWLSYJHER-UHFFFAOYSA-N
XLogP3.80
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-chloro-2-fluorophenyl)-2-(4-fluorophenyl)propan-2-ol
CID 103047472
4-[1-(2,3-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481706
4-[1-(3-chlorophenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481532
1-(2,5-dichlorophenyl)-2-(4-fluorophenyl)propan-2-ol
CID 65316898
2-(3-bromophenyl)-1-(5-chloro-2-fluorophenyl)propan-2-ol
CID 103047480
1-(5-chloro-2-fluorophenyl)-2-(2-fluorophenyl)propan-2-ol
CID 103047475
3-(5-chloro-2-fluorophenyl)-2-hydroxy-2-methylpropanal
CID 103047679
2-[(5-chloro-2-fluorophenyl)methyl]-2-methyl-3-oxobutanenitrile
CID 103051012
1-(5-bromo-2-fluorophenyl)-2-(4-fluorophenyl)propan-2-ol
CID 65145030
1-(2,5-dichlorophenyl)-2-(3,4-dimethylphenyl)propan-2-ol
CID 65316570
2-[(5-chloro-2-fluorophenyl)methyl]-2-(4-methylphenyl)propane-1,3-diol
CID 103051451
4-[1-(3,4-dimethylphenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481701

Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-chloro-2-fluorophenyl)-2-hydroxypropan-2-yl]benzonitrile?
The IUPAC name of 4-[1-(5-chloro-2-fluorophenyl)-2-hydroxypropan-2-yl]benzonitrile (CID 103047735) is 4-[1-(5-chloro-2-fluorophenyl)-2-hydroxypropan-2-yl]benzonitrile.
What is the SMILES notation for 4-[1-(5-chloro-2-fluorophenyl)-2-hydroxypropan-2-yl]benzonitrile?
The canonical SMILES for 4-[1-(5-chloro-2-fluorophenyl)-2-hydroxypropan-2-yl]benzonitrile is CC(O)(Cc1cc(Cl)ccc1F)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-(5-chloro-2-fluorophenyl)-2-hydroxypropan-2-yl]benzonitrile?
The InChIKey is JDHAJJWLSYJHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO/c1-16(20,13-4-2-11(10-19)3-5-13)9-12-8-14(17)6-7-15(12)18/h2-8,20H,9H2,1H3.
What are the key properties of 4-[1-(5-chloro-2-fluorophenyl)-2-hydroxypropan-2-yl]benzonitrile?
4-[1-(5-chloro-2-fluorophenyl)-2-hydroxypropan-2-yl]benzonitrile has a molecular weight of 289.74 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-chloro-2-fluorophenyl)-2-hydroxypropan-2-yl]benzonitrile is sourced from PubChem (CID 103047735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).