3-fluoro-5-(2,3,5-trifluoroanilino)benzonitrile

C13H6F4N2 — CID 102816232

IUPAC3-fluoro-5-(2,3,5-trifluoroanilino)benzonitrile
SMILESN#Cc1cc(F)cc(Nc2cc(F)cc(F)c2F)c1
InChIInChI=1S/C13H6F4N2/c14-8-1-7(6-18)2-10(3-8)19-12-5-9(15)4-11(16)13(12)17/h1-5,19H
InChIKeyRZSCBVSBLHCCLC-UHFFFAOYSA-N
MW266.20 g/mol
LogP3.86
Rot. Bonds2

About 3-fluoro-5-(2,3,5-trifluoroanilino)benzonitrile

3-fluoro-5-(2,3,5-trifluoroanilino)benzonitrile (PubChem CID 102816232) has the molecular formula C13H6F4N2 and a molecular weight of 266.20 g/mol. Its IUPAC name is 3-fluoro-5-(2,3,5-trifluoroanilino)benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-(2,3,5-trifluoroanilino)benzonitrile
PubChem CID102816232
Molecular FormulaC13H6F4N2
Molecular Weight266.20 g/mol
Exact Mass266.05
IUPAC Name3-fluoro-5-(2,3,5-trifluoroanilino)benzonitrile
SMILESN#Cc1cc(F)cc(Nc2cc(F)cc(F)c2F)c1
InChIInChI=1S/C13H6F4N2/c14-8-1-7(6-18)2-10(3-8)19-12-5-9(15)4-11(16)13(12)17/h1-5,19H
InChIKeyRZSCBVSBLHCCLC-UHFFFAOYSA-N
XLogP3.86
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.20
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-chloroanilino)-5-fluorobenzonitrile
CID 102815066
3-fluoro-5-(2-methylsulfanylanilino)benzonitrile
CID 107644883
2-bromo-4-(2,3,5-trifluoroanilino)benzonitrile
CID 107276295
4-(2,3,5-trifluoroanilino)pyridine-2-carbonitrile
CID 62937273
3-(4-bromo-2,3-dichloroanilino)-5-fluorobenzonitrile
CID 107790852
3-[2-(difluoromethylsulfanyl)anilino]-5-fluorobenzonitrile
CID 102814926
3-(4-bromo-2-ethylanilino)-5-fluorobenzonitrile
CID 102816970
3-(4-chloro-2-methoxy-5-methylanilino)-5-fluorobenzonitrile
CID 102814882
2,3,4,5-tetrafluoro-N-(2,3,5-trifluorophenyl)aniline
CID 22348698
3-fluoro-5-(isoquinolin-8-ylamino)benzonitrile
CID 102816923
2,3,5-trifluorobenzonitrile
CID 2776998
3-fluoro-5-[(1-methylpyrazol-4-yl)amino]benzonitrile
CID 102815375

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(2,3,5-trifluoroanilino)benzonitrile?
The IUPAC name of 3-fluoro-5-(2,3,5-trifluoroanilino)benzonitrile (CID 102816232) is 3-fluoro-5-(2,3,5-trifluoroanilino)benzonitrile.
What is the SMILES notation for 3-fluoro-5-(2,3,5-trifluoroanilino)benzonitrile?
The canonical SMILES for 3-fluoro-5-(2,3,5-trifluoroanilino)benzonitrile is N#Cc1cc(F)cc(Nc2cc(F)cc(F)c2F)c1.
What is the InChIKey of 3-fluoro-5-(2,3,5-trifluoroanilino)benzonitrile?
The InChIKey is RZSCBVSBLHCCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F4N2/c14-8-1-7(6-18)2-10(3-8)19-12-5-9(15)4-11(16)13(12)17/h1-5,19H.
What are the key properties of 3-fluoro-5-(2,3,5-trifluoroanilino)benzonitrile?
3-fluoro-5-(2,3,5-trifluoroanilino)benzonitrile has a molecular weight of 266.20 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(2,3,5-trifluoroanilino)benzonitrile is sourced from PubChem (CID 102816232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).