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

C14H10ClFN2 — CID 79049328

IUPAC4-chloro-2-(3-fluoro-5-methylanilino)benzonitrile
SMILESCc1cc(F)cc(Nc2cc(Cl)ccc2C#N)c1
InChIInChI=1S/C14H10ClFN2/c1-9-4-12(16)7-13(5-9)18-14-6-11(15)3-2-10(14)8-17/h2-7,18H,1H3
InChIKeyUNALPWROXBOVGO-UHFFFAOYSA-N
MW260.70 g/mol
LogP4.40
Rot. Bonds2

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

4-chloro-2-(3-fluoro-5-methylanilino)benzonitrile (PubChem CID 79049328) has the molecular formula C14H10ClFN2 and a molecular weight of 260.70 g/mol. Its IUPAC name is 4-chloro-2-(3-fluoro-5-methylanilino)benzonitrile.

Molecular Properties

Compound Name4-chloro-2-(3-fluoro-5-methylanilino)benzonitrile
PubChem CID79049328
Molecular FormulaC14H10ClFN2
Molecular Weight260.70 g/mol
Exact Mass260.05
IUPAC Name4-chloro-2-(3-fluoro-5-methylanilino)benzonitrile
SMILESCc1cc(F)cc(Nc2cc(Cl)ccc2C#N)c1
InChIInChI=1S/C14H10ClFN2/c1-9-4-12(16)7-13(5-9)18-14-6-11(15)3-2-10(14)8-17/h2-7,18H,1H3
InChIKeyUNALPWROXBOVGO-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

4-chloro-2-(3-fluoro-5-nitroanilino)benzonitrile
CID 80748231
5-chloro-2-(3-chloro-5-fluoroanilino)benzonitrile
CID 107366251
3-(3-fluoro-5-methylanilino)pyridine-4-carbonitrile
CID 113269395
2-(2-bromo-5-methylanilino)-4-chlorobenzonitrile
CID 82756889
2-(3,5-difluoroanilino)-4-methoxybenzonitrile
CID 81300164
2-(3-chloroanilino)-4-methylbenzonitrile
CID 55194414
4-chloro-2-(3-fluoro-5-methylanilino)benzenecarbothioamide
CID 79050119
2-chloro-4-(5-chloro-2-fluoroanilino)benzonitrile
CID 55196328
4-chloro-2-(4-chloro-2-cyanoanilino)benzonitrile
CID 64916790
4-chloro-2-(2,5-dichloroanilino)benzonitrile
CID 55194781
3-chloro-2-(3-fluoro-5-methylanilino)pyridine-4-carbonitrile
CID 107057985
4-chloro-2-(2,5-dichloro-4-methylanilino)benzonitrile
CID 104727196

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-fluoro-5-methylanilino)benzonitrile?
The IUPAC name of 4-chloro-2-(3-fluoro-5-methylanilino)benzonitrile (CID 79049328) is 4-chloro-2-(3-fluoro-5-methylanilino)benzonitrile.
What is the SMILES notation for 4-chloro-2-(3-fluoro-5-methylanilino)benzonitrile?
The canonical SMILES for 4-chloro-2-(3-fluoro-5-methylanilino)benzonitrile is Cc1cc(F)cc(Nc2cc(Cl)ccc2C#N)c1.
What is the InChIKey of 4-chloro-2-(3-fluoro-5-methylanilino)benzonitrile?
The InChIKey is UNALPWROXBOVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2/c1-9-4-12(16)7-13(5-9)18-14-6-11(15)3-2-10(14)8-17/h2-7,18H,1H3.
What are the key properties of 4-chloro-2-(3-fluoro-5-methylanilino)benzonitrile?
4-chloro-2-(3-fluoro-5-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 4-chloro-2-(3-fluoro-5-methylanilino)benzonitrile is sourced from PubChem (CID 79049328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).