3-(3-chloro-2-fluorophenoxy)-4-(1-hydroxyethyl)benzonitrile

C15H11ClFNO2 — CID 116689378

IUPAC3-(3-chloro-2-fluorophenoxy)-4-(1-hydroxyethyl)benzonitrile
SMILESCC(O)c1ccc(C#N)cc1Oc1cccc(Cl)c1F
InChIInChI=1S/C15H11ClFNO2/c1-9(19)11-6-5-10(8-18)7-14(11)20-13-4-2-3-12(16)15(13)17/h2-7,9,19H,1H3
InChIKeyUZODKXZSRCRMQW-UHFFFAOYSA-N
MW291.71 g/mol
LogP4.20
Rot. Bonds3

About 3-(3-chloro-2-fluorophenoxy)-4-(1-hydroxyethyl)benzonitrile

3-(3-chloro-2-fluorophenoxy)-4-(1-hydroxyethyl)benzonitrile (PubChem CID 116689378) has the molecular formula C15H11ClFNO2 and a molecular weight of 291.71 g/mol. Its IUPAC name is 3-(3-chloro-2-fluorophenoxy)-4-(1-hydroxyethyl)benzonitrile.

Molecular Properties

Compound Name3-(3-chloro-2-fluorophenoxy)-4-(1-hydroxyethyl)benzonitrile
PubChem CID116689378
Molecular FormulaC15H11ClFNO2
Molecular Weight291.71 g/mol
Exact Mass291.05
IUPAC Name3-(3-chloro-2-fluorophenoxy)-4-(1-hydroxyethyl)benzonitrile
SMILESCC(O)c1ccc(C#N)cc1Oc1cccc(Cl)c1F
InChIInChI=1S/C15H11ClFNO2/c1-9(19)11-6-5-10(8-18)7-14(11)20-13-4-2-3-12(16)15(13)17/h2-7,9,19H,1H3
InChIKeyUZODKXZSRCRMQW-UHFFFAOYSA-N
XLogP4.20
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.71
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3-chloro-2-fluorophenoxy)-5-fluorophenyl]ethanol
CID 116689382
3-(5-bromo-2,3-difluorophenoxy)-4-[(1R)-1-hydroxyethyl]benzonitrile
CID 107100113
3-fluoro-4-[2-(1-hydroxyethyl)phenoxy]benzonitrile
CID 107666090
3-fluoro-4-[2-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile
CID 107666030
(1S)-1-[4-(3-chloro-2-fluorophenoxy)-3-fluorophenyl]ethanol
CID 104892683
1-chloro-3-(3-chloro-2-fluorophenoxy)-2-fluorobenzene
CID 141078897
4-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-3-methoxybenzonitrile
CID 78938589
3-fluoro-4-(1-hydroxyethyl)benzonitrile
CID 130733695
3-(3-chloro-2-fluorophenoxy)-5-fluorobenzonitrile
CID 102818270
2-(3-chloro-2-fluorophenoxy)-6-methylpyridine-4-carbonitrile
CID 114766993
(1S)-1-(3-chloro-2-fluorophenyl)ethanol
CID 64712910
(1R)-1-[2-(3-chloro-2-fluorophenoxy)phenyl]propan-1-ol
CID 104892698

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-fluorophenoxy)-4-(1-hydroxyethyl)benzonitrile?
The IUPAC name of 3-(3-chloro-2-fluorophenoxy)-4-(1-hydroxyethyl)benzonitrile (CID 116689378) is 3-(3-chloro-2-fluorophenoxy)-4-(1-hydroxyethyl)benzonitrile.
What is the SMILES notation for 3-(3-chloro-2-fluorophenoxy)-4-(1-hydroxyethyl)benzonitrile?
The canonical SMILES for 3-(3-chloro-2-fluorophenoxy)-4-(1-hydroxyethyl)benzonitrile is CC(O)c1ccc(C#N)cc1Oc1cccc(Cl)c1F.
What is the InChIKey of 3-(3-chloro-2-fluorophenoxy)-4-(1-hydroxyethyl)benzonitrile?
The InChIKey is UZODKXZSRCRMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFNO2/c1-9(19)11-6-5-10(8-18)7-14(11)20-13-4-2-3-12(16)15(13)17/h2-7,9,19H,1H3.
What are the key properties of 3-(3-chloro-2-fluorophenoxy)-4-(1-hydroxyethyl)benzonitrile?
3-(3-chloro-2-fluorophenoxy)-4-(1-hydroxyethyl)benzonitrile has a molecular weight of 291.71 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-fluorophenoxy)-4-(1-hydroxyethyl)benzonitrile is sourced from PubChem (CID 116689378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).