3-fluoro-4-[(3-fluoro-5-methylanilino)methyl]benzonitrile

C15H12F2N2 — CID 79054750

IUPAC3-fluoro-4-[(3-fluoro-5-methylanilino)methyl]benzonitrile
SMILESCc1cc(F)cc(NCc2ccc(C#N)cc2F)c1
InChIInChI=1S/C15H12F2N2/c1-10-4-13(16)7-14(5-10)19-9-12-3-2-11(8-18)6-15(12)17/h2-7,19H,9H2,1H3
InChIKeyNDECCTRJIKZGER-UHFFFAOYSA-N
MW258.27 g/mol
LogP3.76
Rot. Bonds3

About 3-fluoro-4-[(3-fluoro-5-methylanilino)methyl]benzonitrile

3-fluoro-4-[(3-fluoro-5-methylanilino)methyl]benzonitrile (PubChem CID 79054750) has the molecular formula C15H12F2N2 and a molecular weight of 258.27 g/mol. Its IUPAC name is 3-fluoro-4-[(3-fluoro-5-methylanilino)methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(3-fluoro-5-methylanilino)methyl]benzonitrile
PubChem CID79054750
Molecular FormulaC15H12F2N2
Molecular Weight258.27 g/mol
Exact Mass258.10
IUPAC Name3-fluoro-4-[(3-fluoro-5-methylanilino)methyl]benzonitrile
SMILESCc1cc(F)cc(NCc2ccc(C#N)cc2F)c1
InChIInChI=1S/C15H12F2N2/c1-10-4-13(16)7-14(5-10)19-9-12-3-2-11(8-18)6-15(12)17/h2-7,19H,9H2,1H3
InChIKeyNDECCTRJIKZGER-UHFFFAOYSA-N
XLogP3.76
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3-fluoro-5-methylanilino)methyl]-3-methylbenzonitrile
CID 114480505
4-[(2,6-dibromo-4-methylanilino)methyl]-3-fluorobenzonitrile
CID 28991488
4-[(4-cyano-3-methylanilino)methyl]-3-fluorobenzonitrile
CID 81273859
4-[(4-ethylanilino)methyl]-3-fluorobenzonitrile
CID 28583209
4-[[4-(cyanomethyl)anilino]methyl]-3-fluorobenzonitrile
CID 60716258
4-[(3,4-dimethoxyanilino)methyl]-3-fluorobenzonitrile
CID 28575181
3-fluoro-4-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile
CID 43380821
3-fluoro-4-[[(5-methyl-2-pyridinyl)amino]methyl]benzonitrile
CID 63359185
4-[(2-chloro-5-methylanilino)methyl]-3-fluorobenzonitrile
CID 103768039
4-[(3-bromo-4-methoxyanilino)methyl]-3-fluorobenzonitrile
CID 63997444
4-fluoro-3-[(3-methylanilino)methyl]benzonitrile
CID 28564272
3-[(4-bromo-3,5-dimethylanilino)methyl]-4-fluorobenzonitrile
CID 107573641

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(3-fluoro-5-methylanilino)methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(3-fluoro-5-methylanilino)methyl]benzonitrile (CID 79054750) is 3-fluoro-4-[(3-fluoro-5-methylanilino)methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(3-fluoro-5-methylanilino)methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(3-fluoro-5-methylanilino)methyl]benzonitrile is Cc1cc(F)cc(NCc2ccc(C#N)cc2F)c1.
What is the InChIKey of 3-fluoro-4-[(3-fluoro-5-methylanilino)methyl]benzonitrile?
The InChIKey is NDECCTRJIKZGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2/c1-10-4-13(16)7-14(5-10)19-9-12-3-2-11(8-18)6-15(12)17/h2-7,19H,9H2,1H3.
What are the key properties of 3-fluoro-4-[(3-fluoro-5-methylanilino)methyl]benzonitrile?
3-fluoro-4-[(3-fluoro-5-methylanilino)methyl]benzonitrile has a molecular weight of 258.27 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(3-fluoro-5-methylanilino)methyl]benzonitrile is sourced from PubChem (CID 79054750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).