2-bromo-4-(2,3,5-trifluoroanilino)benzonitrile

C13H6BrF3N2 — CID 107276295

IUPAC2-bromo-4-(2,3,5-trifluoroanilino)benzonitrile
SMILESN#Cc1ccc(Nc2cc(F)cc(F)c2F)cc1Br
InChIInChI=1S/C13H6BrF3N2/c14-10-5-9(2-1-7(10)6-18)19-12-4-8(15)3-11(16)13(12)17/h1-5,19H
InChIKeyGAWPNPYPPDYVSR-UHFFFAOYSA-N
MW327.10 g/mol
LogP4.48
Rot. Bonds2

About 2-bromo-4-(2,3,5-trifluoroanilino)benzonitrile

2-bromo-4-(2,3,5-trifluoroanilino)benzonitrile (PubChem CID 107276295) has the molecular formula C13H6BrF3N2 and a molecular weight of 327.10 g/mol. Its IUPAC name is 2-bromo-4-(2,3,5-trifluoroanilino)benzonitrile.

Molecular Properties

Compound Name2-bromo-4-(2,3,5-trifluoroanilino)benzonitrile
PubChem CID107276295
Molecular FormulaC13H6BrF3N2
Molecular Weight327.10 g/mol
Exact Mass325.97
IUPAC Name2-bromo-4-(2,3,5-trifluoroanilino)benzonitrile
SMILESN#Cc1ccc(Nc2cc(F)cc(F)c2F)cc1Br
InChIInChI=1S/C13H6BrF3N2/c14-10-5-9(2-1-7(10)6-18)19-12-4-8(15)3-11(16)13(12)17/h1-5,19H
InChIKeyGAWPNPYPPDYVSR-UHFFFAOYSA-N
XLogP4.48
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.10
LogP ≤ 54.48
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

2-bromo-4-(2,6-difluoroanilino)benzonitrile
CID 107275893
2-bromo-4-(2-bromoanilino)benzonitrile
CID 107275827
4-(4-bromo-2,5-difluoroanilino)-2-fluorobenzonitrile
CID 107612112
4-(2,3,5-trifluoroanilino)pyridine-2-carbonitrile
CID 62937273
3-fluoro-5-(2,3,5-trifluoroanilino)benzonitrile
CID 102816232
4-(3-bromo-4-chloroanilino)-2,3-difluorobenzonitrile
CID 107933980
4-(2-bromo-4,6-difluoroanilino)-2-chlorobenzonitrile
CID 63512271
2,3,5-trifluorobenzonitrile
CID 2776998
2-amino-4-(3-bromo-4-fluoroanilino)benzonitrile
CID 104775627
2-bromo-4-(2-chloro-5-methylanilino)benzonitrile
CID 107635147
2-(4-bromo-3-fluoroanilino)-5-(trifluoromethyl)benzonitrile
CID 65436552
2-amino-5-(4-bromo-3-fluoroanilino)benzonitrile
CID 115499569

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2,3,5-trifluoroanilino)benzonitrile?
The IUPAC name of 2-bromo-4-(2,3,5-trifluoroanilino)benzonitrile (CID 107276295) is 2-bromo-4-(2,3,5-trifluoroanilino)benzonitrile.
What is the SMILES notation for 2-bromo-4-(2,3,5-trifluoroanilino)benzonitrile?
The canonical SMILES for 2-bromo-4-(2,3,5-trifluoroanilino)benzonitrile is N#Cc1ccc(Nc2cc(F)cc(F)c2F)cc1Br.
What is the InChIKey of 2-bromo-4-(2,3,5-trifluoroanilino)benzonitrile?
The InChIKey is GAWPNPYPPDYVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrF3N2/c14-10-5-9(2-1-7(10)6-18)19-12-4-8(15)3-11(16)13(12)17/h1-5,19H.
What are the key properties of 2-bromo-4-(2,3,5-trifluoroanilino)benzonitrile?
2-bromo-4-(2,3,5-trifluoroanilino)benzonitrile has a molecular weight of 327.10 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2,3,5-trifluoroanilino)benzonitrile is sourced from PubChem (CID 107276295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).