2,3-difluoro-N-(4-iodo-2-methylphenyl)-6-(1H-1,2,4-triazol-5-yl)aniline

C15H11F2IN4 — CID 141030563

IUPAC2,3-difluoro-N-(4-iodo-2-methylphenyl)-6-(1H-1,2,4-triazol-5-yl)aniline
SMILESCc1cc(I)ccc1Nc1c(-c2ncn[nH]2)ccc(F)c1F
InChIInChI=1S/C15H11F2IN4/c1-8-6-9(18)2-5-12(8)21-14-10(15-19-7-20-22-15)3-4-11(16)13(14)17/h2-7,21H,1H3,(H,19,20,22)
InChIKeyCEHIQPJEKDHUIM-UHFFFAOYSA-N
MW412.18 g/mol
LogP4.41
Rot. Bonds3

About 2,3-difluoro-N-(4-iodo-2-methylphenyl)-6-(1H-1,2,4-triazol-5-yl)aniline

2,3-difluoro-N-(4-iodo-2-methylphenyl)-6-(1H-1,2,4-triazol-5-yl)aniline (PubChem CID 141030563) has the molecular formula C15H11F2IN4 and a molecular weight of 412.18 g/mol. Its IUPAC name is 2,3-difluoro-N-(4-iodo-2-methylphenyl)-6-(1H-1,2,4-triazol-5-yl)aniline.

Molecular Properties

Compound Name2,3-difluoro-N-(4-iodo-2-methylphenyl)-6-(1H-1,2,4-triazol-5-yl)aniline
PubChem CID141030563
Molecular FormulaC15H11F2IN4
Molecular Weight412.18 g/mol
Exact Mass412.00
IUPAC Name2,3-difluoro-N-(4-iodo-2-methylphenyl)-6-(1H-1,2,4-triazol-5-yl)aniline
SMILESCc1cc(I)ccc1Nc1c(-c2ncn[nH]2)ccc(F)c1F
InChIInChI=1S/C15H11F2IN4/c1-8-6-9(18)2-5-12(8)21-14-10(15-19-7-20-22-15)3-4-11(16)13(14)17/h2-7,21H,1H3,(H,19,20,22)
InChIKeyCEHIQPJEKDHUIM-UHFFFAOYSA-N
XLogP4.41
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.18
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-thiadiazol-2-one
CID 18614560
1-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]ethanone
CID 23526715
3,4,6-trifluoro-2-(4-iodo-2-methylanilino)benzoic acid
CID 22226015
5-[5-bromo-3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 18614611
5-[2-(2,4-dimethylanilino)-3,4-difluorophenyl]-3H-1,3,4-oxadiazole-2-thione
CID 142007081
N-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]cyclopentanesulfonamide
CID 143399893
7-fluoro-N-(4-iodo-2-methylphenyl)-1,3-benzoxazol-6-amine
CID 141024531
2,3-difluoro-4-(4-iodo-2-methylanilino)-N,N-dimethyl-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)benzenesulfonamide
CID 18614601
3,4-difluoro-2-N-(2-fluoro-4-iodophenyl)benzene-1,2-diamine
CID 59386306
5-iodo-3-methyl-N-(2,3,4-trifluorophenyl)pyridin-2-amine
CID 141300072
7-fluoro-6-(4-iodo-2-methylanilino)-3-methylbenzimidazole-5-carboxylic acid
CID 58781122
N-(4-iodo-2-methylphenyl)pyrimidin-4-amine
CID 141186074

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-N-(4-iodo-2-methylphenyl)-6-(1H-1,2,4-triazol-5-yl)aniline?
The IUPAC name of 2,3-difluoro-N-(4-iodo-2-methylphenyl)-6-(1H-1,2,4-triazol-5-yl)aniline (CID 141030563) is 2,3-difluoro-N-(4-iodo-2-methylphenyl)-6-(1H-1,2,4-triazol-5-yl)aniline.
What is the SMILES notation for 2,3-difluoro-N-(4-iodo-2-methylphenyl)-6-(1H-1,2,4-triazol-5-yl)aniline?
The canonical SMILES for 2,3-difluoro-N-(4-iodo-2-methylphenyl)-6-(1H-1,2,4-triazol-5-yl)aniline is Cc1cc(I)ccc1Nc1c(-c2ncn[nH]2)ccc(F)c1F.
What is the InChIKey of 2,3-difluoro-N-(4-iodo-2-methylphenyl)-6-(1H-1,2,4-triazol-5-yl)aniline?
The InChIKey is CEHIQPJEKDHUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2IN4/c1-8-6-9(18)2-5-12(8)21-14-10(15-19-7-20-22-15)3-4-11(16)13(14)17/h2-7,21H,1H3,(H,19,20,22).
What are the key properties of 2,3-difluoro-N-(4-iodo-2-methylphenyl)-6-(1H-1,2,4-triazol-5-yl)aniline?
2,3-difluoro-N-(4-iodo-2-methylphenyl)-6-(1H-1,2,4-triazol-5-yl)aniline has a molecular weight of 412.18 g/mol, XLogP of 4.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-N-(4-iodo-2-methylphenyl)-6-(1H-1,2,4-triazol-5-yl)aniline is sourced from PubChem (CID 141030563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).