4-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-3-fluorobenzonitrile

C15H12ClFN2O — CID 79002808

IUPAC4-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-3-fluorobenzonitrile
SMILESN#Cc1ccc(NCC(O)c2ccccc2Cl)c(F)c1
InChIInChI=1S/C15H12ClFN2O/c16-12-4-2-1-3-11(12)15(20)9-19-14-6-5-10(8-18)7-13(14)17/h1-7,15,19-20H,9H2
InChIKeyVJGJLQOJMLOWIF-UHFFFAOYSA-N
MW290.73 g/mol
LogP3.50
Rot. Bonds4

About 4-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-3-fluorobenzonitrile

4-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-3-fluorobenzonitrile (PubChem CID 79002808) has the molecular formula C15H12ClFN2O and a molecular weight of 290.73 g/mol. Its IUPAC name is 4-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-3-fluorobenzonitrile
PubChem CID79002808
Molecular FormulaC15H12ClFN2O
Molecular Weight290.73 g/mol
Exact Mass290.06
IUPAC Name4-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-3-fluorobenzonitrile
SMILESN#Cc1ccc(NCC(O)c2ccccc2Cl)c(F)c1
InChIInChI=1S/C15H12ClFN2O/c16-12-4-2-1-3-11(12)15(20)9-19-14-6-5-10(8-18)7-13(14)17/h1-7,15,19-20H,9H2
InChIKeyVJGJLQOJMLOWIF-UHFFFAOYSA-N
XLogP3.50
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.73
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile
CID 79770420
4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-3-fluorobenzonitrile
CID 78916070
3-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]benzonitrile
CID 60896465
2-(4-bromo-2-fluoroanilino)-1-(2-chlorophenyl)ethanol
CID 60898079
2-(5-chloro-2-fluoroanilino)-1-(2-chlorophenyl)ethanol
CID 60909294
1-(2-chlorophenyl)-2-(2,3,4-trifluoroanilino)ethanol
CID 60896928
3-chloro-4-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile
CID 107807773
2-(2-bromo-4-fluoroanilino)-1-(2-chlorophenyl)ethanol
CID 60901352
2-(2-chloro-5-fluoroanilino)-1-(2-chlorophenyl)ethanol
CID 107528287
2-(2-bromo-4-chloroanilino)-1-(2-chlorophenyl)ethanol
CID 81271280
2-(2,4-difluoroanilino)-1-(2-fluorophenyl)ethanol
CID 60901832
3-bromo-4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile
CID 103865813

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-3-fluorobenzonitrile?
The IUPAC name of 4-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-3-fluorobenzonitrile (CID 79002808) is 4-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-3-fluorobenzonitrile is N#Cc1ccc(NCC(O)c2ccccc2Cl)c(F)c1.
What is the InChIKey of 4-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-3-fluorobenzonitrile?
The InChIKey is VJGJLQOJMLOWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2O/c16-12-4-2-1-3-11(12)15(20)9-19-14-6-5-10(8-18)7-13(14)17/h1-7,15,19-20H,9H2.
What are the key properties of 4-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-3-fluorobenzonitrile?
4-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-3-fluorobenzonitrile has a molecular weight of 290.73 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-3-fluorobenzonitrile is sourced from PubChem (CID 79002808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).