2-(2-amino-5-bromoanilino)-5-(trifluoromethyl)benzonitrile

C14H9BrF3N3 — CID 115910960

IUPAC2-(2-amino-5-bromoanilino)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1Nc1cc(Br)ccc1N
InChIInChI=1S/C14H9BrF3N3/c15-10-2-3-11(20)13(6-10)21-12-4-1-9(14(16,17)18)5-8(12)7-19/h1-6,21H,20H2
InChIKeyLCSUCZWXOBVSLR-UHFFFAOYSA-N
MW356.15 g/mol
LogP4.67
Rot. Bonds2

About 2-(2-amino-5-bromoanilino)-5-(trifluoromethyl)benzonitrile

2-(2-amino-5-bromoanilino)-5-(trifluoromethyl)benzonitrile (PubChem CID 115910960) has the molecular formula C14H9BrF3N3 and a molecular weight of 356.15 g/mol. Its IUPAC name is 2-(2-amino-5-bromoanilino)-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(2-amino-5-bromoanilino)-5-(trifluoromethyl)benzonitrile
PubChem CID115910960
Molecular FormulaC14H9BrF3N3
Molecular Weight356.15 g/mol
Exact Mass354.99
IUPAC Name2-(2-amino-5-bromoanilino)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1Nc1cc(Br)ccc1N
InChIInChI=1S/C14H9BrF3N3/c15-10-2-3-11(20)13(6-10)21-12-4-1-9(14(16,17)18)5-8(12)7-19/h1-6,21H,20H2
InChIKeyLCSUCZWXOBVSLR-UHFFFAOYSA-N
XLogP4.67
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.15
LogP ≤ 54.67
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

2-(5-bromo-2-fluoroanilino)-5-(trifluoromethyl)benzonitrile
CID 43555845
2-(2-amino-5-bromoanilino)-5-fluorobenzonitrile
CID 82014339
2-(2-amino-4-methylanilino)-5-(trifluoromethyl)benzonitrile
CID 115910953
4-bromo-2-N-[2-chloro-5-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 65342953
2-[(3-amino-4-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile
CID 115910965
2-(4-amino-2-iodoanilino)-5-(trifluoromethyl)benzonitrile
CID 115910956
2-[(3-bromo-4-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile
CID 104778612
2-[(5-amino-3-bromo-2-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile
CID 115910961
2-(4-bromo-3-fluoroanilino)-5-(trifluoromethyl)benzonitrile
CID 65436552
2-amino-5-(4-bromo-2-cyanoanilino)benzonitrile
CID 82702495
2-(2-amino-5-bromoanilino)-4-chlorobenzonitrile
CID 65342420
2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]-5-(trifluoromethyl)benzonitrile
CID 112556246

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-bromoanilino)-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(2-amino-5-bromoanilino)-5-(trifluoromethyl)benzonitrile (CID 115910960) is 2-(2-amino-5-bromoanilino)-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(2-amino-5-bromoanilino)-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(2-amino-5-bromoanilino)-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1Nc1cc(Br)ccc1N.
What is the InChIKey of 2-(2-amino-5-bromoanilino)-5-(trifluoromethyl)benzonitrile?
The InChIKey is LCSUCZWXOBVSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF3N3/c15-10-2-3-11(20)13(6-10)21-12-4-1-9(14(16,17)18)5-8(12)7-19/h1-6,21H,20H2.
What are the key properties of 2-(2-amino-5-bromoanilino)-5-(trifluoromethyl)benzonitrile?
2-(2-amino-5-bromoanilino)-5-(trifluoromethyl)benzonitrile has a molecular weight of 356.15 g/mol, XLogP of 4.67, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-bromoanilino)-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 115910960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).