4-[(1S)-2-chloro-1-hydroxyethyl]-3-fluorobenzonitrile

C9H7ClFNO — CID 130621170

IUPAC4-[(1S)-2-chloro-1-hydroxyethyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc([C@H](O)CCl)c(F)c1
InChIInChI=1S/C9H7ClFNO/c10-4-9(13)7-2-1-6(5-12)3-8(7)11/h1-3,9,13H,4H2/t9-/m1/s1
InChIKeyQHCRJQYFPRGMHE-SECBINFHSA-N
MW199.61 g/mol
LogP1.97
Rot. Bonds2

About 4-[(1S)-2-chloro-1-hydroxyethyl]-3-fluorobenzonitrile

4-[(1S)-2-chloro-1-hydroxyethyl]-3-fluorobenzonitrile (PubChem CID 130621170) has the molecular formula C9H7ClFNO and a molecular weight of 199.61 g/mol. Its IUPAC name is 4-[(1S)-2-chloro-1-hydroxyethyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(1S)-2-chloro-1-hydroxyethyl]-3-fluorobenzonitrile
PubChem CID130621170
Molecular FormulaC9H7ClFNO
Molecular Weight199.61 g/mol
Exact Mass199.02
IUPAC Name4-[(1S)-2-chloro-1-hydroxyethyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc([C@H](O)CCl)c(F)c1
InChIInChI=1S/C9H7ClFNO/c10-4-9(13)7-2-1-6(5-12)3-8(7)11/h1-3,9,13H,4H2/t9-/m1/s1
InChIKeyQHCRJQYFPRGMHE-SECBINFHSA-N
XLogP1.97
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.61
LogP ≤ 51.97
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

4-(4-chloro-1,2-dihydroxybutyl)-3-fluorobenzonitrile
CID 171893826
3-fluoro-4-(1-hydroxyethyl)benzonitrile
CID 130733695
(1R)-1-(4-bromo-2-fluorophenyl)-2-chloroethanol
CID 83001577
4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-3-fluorobenzonitrile
CID 78916070
4-(1-amino-3-hydroxypropyl)-3-fluorobenzonitrile
CID 55298049
3-fluoro-4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile
CID 79770420
(1S)-2-chloro-1-(2-fluorophenyl)ethanol
CID 83001661
3-fluoro-4-[(1-fluorocyclohexyl)-hydroxymethyl]benzonitrile
CID 170152009
3-bromo-4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile
CID 103865813
1-(5-bromo-2-fluorophenyl)-2-chloroethanol
CID 83001576
3-(1,2-dihydroxy-3-sulfanylpropyl)-4-fluorobenzonitrile
CID 170819899
3-(1-amino-3-hydroxypropyl)-4-fluorobenzonitrile
CID 55295827

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-2-chloro-1-hydroxyethyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(1S)-2-chloro-1-hydroxyethyl]-3-fluorobenzonitrile (CID 130621170) is 4-[(1S)-2-chloro-1-hydroxyethyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(1S)-2-chloro-1-hydroxyethyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(1S)-2-chloro-1-hydroxyethyl]-3-fluorobenzonitrile is N#Cc1ccc([C@H](O)CCl)c(F)c1.
What is the InChIKey of 4-[(1S)-2-chloro-1-hydroxyethyl]-3-fluorobenzonitrile?
The InChIKey is QHCRJQYFPRGMHE-SECBINFHSA-N. The full InChI is InChI=1S/C9H7ClFNO/c10-4-9(13)7-2-1-6(5-12)3-8(7)11/h1-3,9,13H,4H2/t9-/m1/s1.
What are the key properties of 4-[(1S)-2-chloro-1-hydroxyethyl]-3-fluorobenzonitrile?
4-[(1S)-2-chloro-1-hydroxyethyl]-3-fluorobenzonitrile has a molecular weight of 199.61 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-2-chloro-1-hydroxyethyl]-3-fluorobenzonitrile is sourced from PubChem (CID 130621170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).