2-(4-amino-2-iodoanilino)-5-(trifluoromethyl)benzonitrile

C14H9F3IN3 — CID 115910956

IUPAC2-(4-amino-2-iodoanilino)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1Nc1ccc(N)cc1I
InChIInChI=1S/C14H9F3IN3/c15-14(16,17)9-1-3-12(8(5-9)7-19)21-13-4-2-10(20)6-11(13)18/h1-6,21H,20H2
InChIKeyYURCRLICVONVDD-UHFFFAOYSA-N
MW403.15 g/mol
LogP4.51
Rot. Bonds2

About 2-(4-amino-2-iodoanilino)-5-(trifluoromethyl)benzonitrile

2-(4-amino-2-iodoanilino)-5-(trifluoromethyl)benzonitrile (PubChem CID 115910956) has the molecular formula C14H9F3IN3 and a molecular weight of 403.15 g/mol. Its IUPAC name is 2-(4-amino-2-iodoanilino)-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(4-amino-2-iodoanilino)-5-(trifluoromethyl)benzonitrile
PubChem CID115910956
Molecular FormulaC14H9F3IN3
Molecular Weight403.15 g/mol
Exact Mass402.98
IUPAC Name2-(4-amino-2-iodoanilino)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1Nc1ccc(N)cc1I
InChIInChI=1S/C14H9F3IN3/c15-14(16,17)9-1-3-12(8(5-9)7-19)21-13-4-2-10(20)6-11(13)18/h1-6,21H,20H2
InChIKeyYURCRLICVONVDD-UHFFFAOYSA-N
XLogP4.51
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.15
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-4-methylanilino)-5-(trifluoromethyl)benzonitrile
CID 115910953
2-(2-amino-5-bromoanilino)-5-(trifluoromethyl)benzonitrile
CID 115910960
2-[(3-amino-4-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile
CID 115910965
2-(2,5-dimethylanilino)-5-(trifluoromethyl)benzonitrile
CID 43153539
2-[(5-amino-3-bromo-2-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile
CID 115910961
2-(5-bromo-2-fluoroanilino)-5-(trifluoromethyl)benzonitrile
CID 43555845
5-fluoro-2-(4-fluoro-2-iodoanilino)benzonitrile
CID 79766541
2-(2,6-dichloroanilino)-5-(trifluoromethyl)benzonitrile
CID 65467469
2-(2,6-dimethylanilino)-5-(trifluoromethyl)benzonitrile
CID 43331086
2-(2-methoxyanilino)-5-(trifluoromethyl)benzonitrile
CID 43331039
1-N-(4-tert-butylphenyl)-2-iodobenzene-1,4-diamine
CID 66094558
2-[(3-bromo-4-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile
CID 104778612

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-iodoanilino)-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(4-amino-2-iodoanilino)-5-(trifluoromethyl)benzonitrile (CID 115910956) is 2-(4-amino-2-iodoanilino)-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(4-amino-2-iodoanilino)-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(4-amino-2-iodoanilino)-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1Nc1ccc(N)cc1I.
What is the InChIKey of 2-(4-amino-2-iodoanilino)-5-(trifluoromethyl)benzonitrile?
The InChIKey is YURCRLICVONVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3IN3/c15-14(16,17)9-1-3-12(8(5-9)7-19)21-13-4-2-10(20)6-11(13)18/h1-6,21H,20H2.
What are the key properties of 2-(4-amino-2-iodoanilino)-5-(trifluoromethyl)benzonitrile?
2-(4-amino-2-iodoanilino)-5-(trifluoromethyl)benzonitrile has a molecular weight of 403.15 g/mol, XLogP of 4.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-iodoanilino)-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 115910956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).