5-[(3-chloro-4-hydroxyphenyl)methylamino]-2-fluorobenzonitrile

C14H10ClFN2O — CID 55057823

IUPAC5-[(3-chloro-4-hydroxyphenyl)methylamino]-2-fluorobenzonitrile
SMILESN#Cc1cc(NCc2ccc(O)c(Cl)c2)ccc1F
InChIInChI=1S/C14H10ClFN2O/c15-12-5-9(1-4-14(12)19)8-18-11-2-3-13(16)10(6-11)7-17/h1-6,18-19H,8H2
InChIKeyXFILBOPHYNSVON-UHFFFAOYSA-N
MW276.70 g/mol
LogP3.67
Rot. Bonds3

About 5-[(3-chloro-4-hydroxyphenyl)methylamino]-2-fluorobenzonitrile

5-[(3-chloro-4-hydroxyphenyl)methylamino]-2-fluorobenzonitrile (PubChem CID 55057823) has the molecular formula C14H10ClFN2O and a molecular weight of 276.70 g/mol. Its IUPAC name is 5-[(3-chloro-4-hydroxyphenyl)methylamino]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(3-chloro-4-hydroxyphenyl)methylamino]-2-fluorobenzonitrile
PubChem CID55057823
Molecular FormulaC14H10ClFN2O
Molecular Weight276.70 g/mol
Exact Mass276.05
IUPAC Name5-[(3-chloro-4-hydroxyphenyl)methylamino]-2-fluorobenzonitrile
SMILESN#Cc1cc(NCc2ccc(O)c(Cl)c2)ccc1F
InChIInChI=1S/C14H10ClFN2O/c15-12-5-9(1-4-14(12)19)8-18-11-2-3-13(16)10(6-11)7-17/h1-6,18-19H,8H2
InChIKeyXFILBOPHYNSVON-UHFFFAOYSA-N
XLogP3.67
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.70
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-bromo-4-fluoroanilino)methyl]-2-chlorophenol
CID 113451871
2-fluoro-5-[(4-fluoro-3-methylphenyl)methylamino]benzonitrile
CID 55057726
2-chloro-4-[(4-chloro-3-fluorophenyl)methylamino]phenol
CID 107678415
5-[(3,4-dimethylphenyl)methylamino]-2-fluorobenzonitrile
CID 55057627
4-[(3-cyano-4-fluoroanilino)methyl]-2-fluorobenzoic acid
CID 106699964
2-fluoro-5-[(2-hydroxyphenyl)methylamino]benzonitrile
CID 62318189
5-[(3-chloro-4-methoxyanilino)methyl]-2-fluorobenzonitrile
CID 103756629
5-[(4-bromo-3-methylphenyl)methylamino]-2-fluorobenzonitrile
CID 66473027
4-[(4-chloro-3-fluoroanilino)methyl]benzene-1,2-diol
CID 43721424
4-[(3-bromo-4-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile
CID 107788476
2-chloro-5-[(3-chloro-4-methylphenyl)methylamino]benzonitrile
CID 106816335
4-[(3-bromo-4-hydroxyphenyl)methylamino]benzene-1,2-dicarbonitrile
CID 107788143

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-hydroxyphenyl)methylamino]-2-fluorobenzonitrile?
The IUPAC name of 5-[(3-chloro-4-hydroxyphenyl)methylamino]-2-fluorobenzonitrile (CID 55057823) is 5-[(3-chloro-4-hydroxyphenyl)methylamino]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(3-chloro-4-hydroxyphenyl)methylamino]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(3-chloro-4-hydroxyphenyl)methylamino]-2-fluorobenzonitrile is N#Cc1cc(NCc2ccc(O)c(Cl)c2)ccc1F.
What is the InChIKey of 5-[(3-chloro-4-hydroxyphenyl)methylamino]-2-fluorobenzonitrile?
The InChIKey is XFILBOPHYNSVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2O/c15-12-5-9(1-4-14(12)19)8-18-11-2-3-13(16)10(6-11)7-17/h1-6,18-19H,8H2.
What are the key properties of 5-[(3-chloro-4-hydroxyphenyl)methylamino]-2-fluorobenzonitrile?
5-[(3-chloro-4-hydroxyphenyl)methylamino]-2-fluorobenzonitrile has a molecular weight of 276.70 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-hydroxyphenyl)methylamino]-2-fluorobenzonitrile is sourced from PubChem (CID 55057823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).