3-(5-amino-2-fluoro-4-methylphenyl)-5-fluorobenzonitrile

C14H10F2N2 — CID 107593698

IUPAC3-(5-amino-2-fluoro-4-methylphenyl)-5-fluorobenzonitrile
SMILESCc1cc(F)c(-c2cc(F)cc(C#N)c2)cc1N
InChIInChI=1S/C14H10F2N2/c1-8-2-13(16)12(6-14(8)18)10-3-9(7-17)4-11(15)5-10/h2-6H,18H2,1H3
InChIKeyXOARLRGNJJIAAC-UHFFFAOYSA-N
MW244.24 g/mol
LogP3.39
Rot. Bonds1

About 3-(5-amino-2-fluoro-4-methylphenyl)-5-fluorobenzonitrile

3-(5-amino-2-fluoro-4-methylphenyl)-5-fluorobenzonitrile (PubChem CID 107593698) has the molecular formula C14H10F2N2 and a molecular weight of 244.24 g/mol. Its IUPAC name is 3-(5-amino-2-fluoro-4-methylphenyl)-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-(5-amino-2-fluoro-4-methylphenyl)-5-fluorobenzonitrile
PubChem CID107593698
Molecular FormulaC14H10F2N2
Molecular Weight244.24 g/mol
Exact Mass244.08
IUPAC Name3-(5-amino-2-fluoro-4-methylphenyl)-5-fluorobenzonitrile
SMILESCc1cc(F)c(-c2cc(F)cc(C#N)c2)cc1N
InChIInChI=1S/C14H10F2N2/c1-8-2-13(16)12(6-14(8)18)10-3-9(7-17)4-11(15)5-10/h2-6H,18H2,1H3
InChIKeyXOARLRGNJJIAAC-UHFFFAOYSA-N
XLogP3.39
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(6-amino-2-methyl-3-pyridinyl)-5-fluorobenzonitrile
CID 79048446
3-(3-amino-5,6-dimethylpyrazin-2-yl)-5-fluorobenzonitrile
CID 66424519
4-fluoro-6-methylbenzene-1,3-diamine;hydrate
CID 141142247
3-bromo-5-(2,4-difluorophenyl)benzonitrile
CID 171663295
3-(3,5-dimethylphenyl)-4-fluorobenzonitrile
CID 82115047
3-[4-chloro-2-(methylaminomethyl)phenyl]-5-fluorobenzonitrile
CID 66424283
3-(2,4-dimethoxyphenyl)-5-fluorobenzonitrile
CID 172990799
3-fluoro-5-(3-fluorophenyl)benzonitrile
CID 46312350
3-(3-chloro-5-fluorophenyl)-4-fluorobenzonitrile
CID 172915301
3-[5-[(cyclopropylamino)methyl]-2-methylphenyl]-5-fluorobenzonitrile
CID 105409033
5-[4-(difluoromethylsulfanyl)phenyl]-4-fluoro-2-methylaniline
CID 107593629
4-fluoro-2-methyl-5-(2,3,4-trifluorophenyl)aniline
CID 107593669

Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-2-fluoro-4-methylphenyl)-5-fluorobenzonitrile?
The IUPAC name of 3-(5-amino-2-fluoro-4-methylphenyl)-5-fluorobenzonitrile (CID 107593698) is 3-(5-amino-2-fluoro-4-methylphenyl)-5-fluorobenzonitrile.
What is the SMILES notation for 3-(5-amino-2-fluoro-4-methylphenyl)-5-fluorobenzonitrile?
The canonical SMILES for 3-(5-amino-2-fluoro-4-methylphenyl)-5-fluorobenzonitrile is Cc1cc(F)c(-c2cc(F)cc(C#N)c2)cc1N.
What is the InChIKey of 3-(5-amino-2-fluoro-4-methylphenyl)-5-fluorobenzonitrile?
The InChIKey is XOARLRGNJJIAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N2/c1-8-2-13(16)12(6-14(8)18)10-3-9(7-17)4-11(15)5-10/h2-6H,18H2,1H3.
What are the key properties of 3-(5-amino-2-fluoro-4-methylphenyl)-5-fluorobenzonitrile?
3-(5-amino-2-fluoro-4-methylphenyl)-5-fluorobenzonitrile has a molecular weight of 244.24 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-2-fluoro-4-methylphenyl)-5-fluorobenzonitrile is sourced from PubChem (CID 107593698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).