5-chloro-2-(3-fluoro-4-methylanilino)benzonitrile

C14H10ClFN2 — CID 63512248

IUPAC5-chloro-2-(3-fluoro-4-methylanilino)benzonitrile
SMILESCc1ccc(Nc2ccc(Cl)cc2C#N)cc1F
InChIInChI=1S/C14H10ClFN2/c1-9-2-4-12(7-13(9)16)18-14-5-3-11(15)6-10(14)8-17/h2-7,18H,1H3
InChIKeyALGPMBBQVZHDMR-UHFFFAOYSA-N
MW260.70 g/mol
LogP4.40
Rot. Bonds2

About 5-chloro-2-(3-fluoro-4-methylanilino)benzonitrile

5-chloro-2-(3-fluoro-4-methylanilino)benzonitrile (PubChem CID 63512248) has the molecular formula C14H10ClFN2 and a molecular weight of 260.70 g/mol. Its IUPAC name is 5-chloro-2-(3-fluoro-4-methylanilino)benzonitrile.

Molecular Properties

Compound Name5-chloro-2-(3-fluoro-4-methylanilino)benzonitrile
PubChem CID63512248
Molecular FormulaC14H10ClFN2
Molecular Weight260.70 g/mol
Exact Mass260.05
IUPAC Name5-chloro-2-(3-fluoro-4-methylanilino)benzonitrile
SMILESCc1ccc(Nc2ccc(Cl)cc2C#N)cc1F
InChIInChI=1S/C14H10ClFN2/c1-9-2-4-12(7-13(9)16)18-14-5-3-11(15)6-10(14)8-17/h2-7,18H,1H3
InChIKeyALGPMBBQVZHDMR-UHFFFAOYSA-N
XLogP4.40
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.70
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(4-chloro-2-cyanoanilino)-2-fluorobenzonitrile
CID 62492574
5-chloro-2-(4-methyl-3-nitroanilino)benzonitrile
CID 62492719
5-chloro-2-(3,5-dichloro-4-fluoroanilino)benzonitrile
CID 107574674
5-chloro-2-(4-propan-2-ylanilino)benzonitrile
CID 63510225
3-fluoro-4-(3-fluoro-4-methylanilino)benzonitrile
CID 43657209
5-chloro-2-(3-chloro-5-fluoroanilino)benzonitrile
CID 107366251
5-chloro-2-(4-iodoanilino)benzonitrile
CID 63510924
2-(3,4-difluoroanilino)-5-fluorobenzonitrile
CID 63668514
5-chloro-2-(2,3,4-trifluoroanilino)benzonitrile
CID 55078330
2-(3-fluoro-4-methylanilino)-4-methoxybenzonitrile
CID 81299578
5-chloro-2-(3-cyanoanilino)benzonitrile
CID 55078376
2-(5-chloro-2-methylanilino)-5-methylbenzonitrile
CID 114016776

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3-fluoro-4-methylanilino)benzonitrile?
The IUPAC name of 5-chloro-2-(3-fluoro-4-methylanilino)benzonitrile (CID 63512248) is 5-chloro-2-(3-fluoro-4-methylanilino)benzonitrile.
What is the SMILES notation for 5-chloro-2-(3-fluoro-4-methylanilino)benzonitrile?
The canonical SMILES for 5-chloro-2-(3-fluoro-4-methylanilino)benzonitrile is Cc1ccc(Nc2ccc(Cl)cc2C#N)cc1F.
What is the InChIKey of 5-chloro-2-(3-fluoro-4-methylanilino)benzonitrile?
The InChIKey is ALGPMBBQVZHDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2/c1-9-2-4-12(7-13(9)16)18-14-5-3-11(15)6-10(14)8-17/h2-7,18H,1H3.
What are the key properties of 5-chloro-2-(3-fluoro-4-methylanilino)benzonitrile?
5-chloro-2-(3-fluoro-4-methylanilino)benzonitrile has a molecular weight of 260.70 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-fluoro-4-methylanilino)benzonitrile is sourced from PubChem (CID 63512248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).