3-amino-4-(2,5-difluoro-4-methylanilino)benzonitrile

C14H11F2N3 — CID 103584481

IUPAC3-amino-4-(2,5-difluoro-4-methylanilino)benzonitrile
SMILESCc1cc(F)c(Nc2ccc(C#N)cc2N)cc1F
InChIInChI=1S/C14H11F2N3/c1-8-4-11(16)14(6-10(8)15)19-13-3-2-9(7-17)5-12(13)18/h2-6,19H,18H2,1H3
InChIKeyTUPQNTBAFQVLGG-UHFFFAOYSA-N
MW259.26 g/mol
LogP3.47
Rot. Bonds2

About 3-amino-4-(2,5-difluoro-4-methylanilino)benzonitrile

3-amino-4-(2,5-difluoro-4-methylanilino)benzonitrile (PubChem CID 103584481) has the molecular formula C14H11F2N3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 3-amino-4-(2,5-difluoro-4-methylanilino)benzonitrile.

Molecular Properties

Compound Name3-amino-4-(2,5-difluoro-4-methylanilino)benzonitrile
PubChem CID103584481
Molecular FormulaC14H11F2N3
Molecular Weight259.26 g/mol
Exact Mass259.09
IUPAC Name3-amino-4-(2,5-difluoro-4-methylanilino)benzonitrile
SMILESCc1cc(F)c(Nc2ccc(C#N)cc2N)cc1F
InChIInChI=1S/C14H11F2N3/c1-8-4-11(16)14(6-10(8)15)19-13-3-2-9(7-17)5-12(13)18/h2-6,19H,18H2,1H3
InChIKeyTUPQNTBAFQVLGG-UHFFFAOYSA-N
XLogP3.47
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(4-chloro-2-methylanilino)benzonitrile
CID 82483242
3-amino-4-(2-methylanilino)benzonitrile
CID 43518137
3-amino-4-[2-fluoro-5-(trifluoromethyl)anilino]benzonitrile
CID 63035963
3-amino-4-(2,3,5,6-tetramethylanilino)benzonitrile
CID 115127368
3-amino-4-(2,6-difluoroanilino)benzonitrile
CID 43518142
N-(2-amino-4-cyanophenyl)-3-fluoro-4-methylbenzamide
CID 78965367
4-amino-3-(4-bromo-2,5-difluoroanilino)benzonitrile
CID 107609017
3-amino-4-(4-bromo-3-fluoroanilino)benzonitrile
CID 65436660
3-fluoro-4-(3-fluoro-4-methylanilino)benzonitrile
CID 43657209
4-(2,5-difluoroanilino)-3-methylbenzonitrile
CID 54934561
3-amino-4-(4-bromoanilino)benzonitrile
CID 43518114
3-amino-4-(pyridin-4-ylamino)benzonitrile
CID 115127397

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2,5-difluoro-4-methylanilino)benzonitrile?
The IUPAC name of 3-amino-4-(2,5-difluoro-4-methylanilino)benzonitrile (CID 103584481) is 3-amino-4-(2,5-difluoro-4-methylanilino)benzonitrile.
What is the SMILES notation for 3-amino-4-(2,5-difluoro-4-methylanilino)benzonitrile?
The canonical SMILES for 3-amino-4-(2,5-difluoro-4-methylanilino)benzonitrile is Cc1cc(F)c(Nc2ccc(C#N)cc2N)cc1F.
What is the InChIKey of 3-amino-4-(2,5-difluoro-4-methylanilino)benzonitrile?
The InChIKey is TUPQNTBAFQVLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3/c1-8-4-11(16)14(6-10(8)15)19-13-3-2-9(7-17)5-12(13)18/h2-6,19H,18H2,1H3.
What are the key properties of 3-amino-4-(2,5-difluoro-4-methylanilino)benzonitrile?
3-amino-4-(2,5-difluoro-4-methylanilino)benzonitrile has a molecular weight of 259.26 g/mol, XLogP of 3.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2,5-difluoro-4-methylanilino)benzonitrile is sourced from PubChem (CID 103584481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).