4-iodo-1-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine

C14H12F3IN2 — CID 66480127

IUPAC4-iodo-1-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine
SMILESCc1ccc(C(F)(F)F)cc1Nc1ccc(I)cc1N
InChIInChI=1S/C14H12F3IN2/c1-8-2-3-9(14(15,16)17)6-13(8)20-12-5-4-10(18)7-11(12)19/h2-7,20H,19H2,1H3
InChIKeyWVAZDMNHBVAXCZ-UHFFFAOYSA-N
MW392.16 g/mol
LogP4.94
Rot. Bonds2

About 4-iodo-1-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine

4-iodo-1-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine (PubChem CID 66480127) has the molecular formula C14H12F3IN2 and a molecular weight of 392.16 g/mol. Its IUPAC name is 4-iodo-1-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-iodo-1-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine
PubChem CID66480127
Molecular FormulaC14H12F3IN2
Molecular Weight392.16 g/mol
Exact Mass392.00
IUPAC Name4-iodo-1-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine
SMILESCc1ccc(C(F)(F)F)cc1Nc1ccc(I)cc1N
InChIInChI=1S/C14H12F3IN2/c1-8-2-3-9(14(15,16)17)6-13(8)20-12-5-4-10(18)7-11(12)19/h2-7,20H,19H2,1H3
InChIKeyWVAZDMNHBVAXCZ-UHFFFAOYSA-N
XLogP4.94
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.16
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 115469106
1-N-(4-bromo-2-methylphenyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 29066652
4-amino-3-[2-methyl-5-(trifluoromethyl)anilino]benzonitrile
CID 104712103
1-N-(2-fluoro-4-methylphenyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 29067499
3-chloro-1-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 104834692
3-chloro-2-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 66479323
1-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590407
4-chloro-1-N-[2-chloro-5-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 29067093
5-bromo-4-N-[2-methyl-5-(trifluoromethyl)phenyl]pyridine-3,4-diamine
CID 103518284
5-bromo-2-N-[2-methyl-5-(trifluoromethyl)phenyl]pyridine-2,3-diamine
CID 66481516
2-methyl-N-oxido-5-(trifluoromethyl)aniline
CID 176656270
2-(2-amino-4-methylanilino)-5-(trifluoromethyl)benzonitrile
CID 115910953

Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine?
The IUPAC name of 4-iodo-1-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine (CID 66480127) is 4-iodo-1-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine.
What is the SMILES notation for 4-iodo-1-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine?
The canonical SMILES for 4-iodo-1-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine is Cc1ccc(C(F)(F)F)cc1Nc1ccc(I)cc1N.
What is the InChIKey of 4-iodo-1-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine?
The InChIKey is WVAZDMNHBVAXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3IN2/c1-8-2-3-9(14(15,16)17)6-13(8)20-12-5-4-10(18)7-11(12)19/h2-7,20H,19H2,1H3.
What are the key properties of 4-iodo-1-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine?
4-iodo-1-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine has a molecular weight of 392.16 g/mol, XLogP of 4.94, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine is sourced from PubChem (CID 66480127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).