3-[1-(3-chloro-4-fluorophenyl)ethylamino]benzonitrile

C15H12ClFN2 — CID 43200188

IUPAC3-[1-(3-chloro-4-fluorophenyl)ethylamino]benzonitrile
SMILESCC(Nc1cccc(C#N)c1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H12ClFN2/c1-10(12-5-6-15(17)14(16)8-12)19-13-4-2-3-11(7-13)9-18/h2-8,10,19H,1H3
InChIKeyFBLQXXUAXJIIDD-UHFFFAOYSA-N
MW274.73 g/mol
LogP4.52
Rot. Bonds3

About 3-[1-(3-chloro-4-fluorophenyl)ethylamino]benzonitrile

3-[1-(3-chloro-4-fluorophenyl)ethylamino]benzonitrile (PubChem CID 43200188) has the molecular formula C15H12ClFN2 and a molecular weight of 274.73 g/mol. Its IUPAC name is 3-[1-(3-chloro-4-fluorophenyl)ethylamino]benzonitrile.

Molecular Properties

Compound Name3-[1-(3-chloro-4-fluorophenyl)ethylamino]benzonitrile
PubChem CID43200188
Molecular FormulaC15H12ClFN2
Molecular Weight274.73 g/mol
Exact Mass274.07
IUPAC Name3-[1-(3-chloro-4-fluorophenyl)ethylamino]benzonitrile
SMILESCC(Nc1cccc(C#N)c1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H12ClFN2/c1-10(12-5-6-15(17)14(16)8-12)19-13-4-2-3-11(7-13)9-18/h2-8,10,19H,1H3
InChIKeyFBLQXXUAXJIIDD-UHFFFAOYSA-N
XLogP4.52
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.73
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile
CID 43106768
3-[1-(3-cyanoanilino)ethyl]benzonitrile
CID 43762552
3-[1-(3-chloro-4-fluorophenyl)ethylamino]-5-fluoro-4-methylbenzonitrile
CID 43728261
2-chloro-5-[1-(3-cyanophenyl)ethylamino]benzonitrile
CID 43781788
4-chloro-2-[1-(3-chloro-4-fluorophenyl)ethylamino]benzonitrile
CID 43681452
N-[1-(4-chlorophenyl)ethyl]-3-fluoroaniline
CID 43093632
3-chloro-N-[1-(3-chloro-4-fluorophenyl)ethyl]-2-fluoroaniline
CID 43122894
5-[1-(4-chlorophenyl)ethylamino]-2-fluorobenzonitrile
CID 62318191
3-chloro-N-[1-(3-chloro-4-fluorophenyl)ethyl]-4-methoxyaniline
CID 43100313
5-[1-(3-chloro-4-fluorophenyl)ethylamino]-2-methylphenol
CID 107700001
4-[1-(3-chlorophenyl)ethylamino]-3,5-difluorobenzonitrile
CID 78988350
N-[1-(3-chloro-4-fluorophenyl)ethyl]-3,4-dimethoxyaniline
CID 43108298

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chloro-4-fluorophenyl)ethylamino]benzonitrile?
The IUPAC name of 3-[1-(3-chloro-4-fluorophenyl)ethylamino]benzonitrile (CID 43200188) is 3-[1-(3-chloro-4-fluorophenyl)ethylamino]benzonitrile.
What is the SMILES notation for 3-[1-(3-chloro-4-fluorophenyl)ethylamino]benzonitrile?
The canonical SMILES for 3-[1-(3-chloro-4-fluorophenyl)ethylamino]benzonitrile is CC(Nc1cccc(C#N)c1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[1-(3-chloro-4-fluorophenyl)ethylamino]benzonitrile?
The InChIKey is FBLQXXUAXJIIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2/c1-10(12-5-6-15(17)14(16)8-12)19-13-4-2-3-11(7-13)9-18/h2-8,10,19H,1H3.
What are the key properties of 3-[1-(3-chloro-4-fluorophenyl)ethylamino]benzonitrile?
3-[1-(3-chloro-4-fluorophenyl)ethylamino]benzonitrile has a molecular weight of 274.73 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chloro-4-fluorophenyl)ethylamino]benzonitrile is sourced from PubChem (CID 43200188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).