N-[(3-aminophenyl)methyl]-6-(trifluoromethyl)-1H-indazol-4-amine

C15H13F3N4 — CID 130335541

IUPACN-[(3-aminophenyl)methyl]-6-(trifluoromethyl)-1H-indazol-4-amine
SMILESNc1cccc(CNc2cc(C(F)(F)F)cc3[nH]ncc23)c1
InChIInChI=1S/C15H13F3N4/c16-15(17,18)10-5-13(12-8-21-22-14(12)6-10)20-7-9-2-1-3-11(19)4-9/h1-6,8,20H,7,19H2,(H,21,22)
InChIKeyPBTNIQXFONVAPB-UHFFFAOYSA-N
MW306.29 g/mol
LogP3.78
Rot. Bonds3

About N-[(3-aminophenyl)methyl]-6-(trifluoromethyl)-1H-indazol-4-amine

N-[(3-aminophenyl)methyl]-6-(trifluoromethyl)-1H-indazol-4-amine (PubChem CID 130335541) has the molecular formula C15H13F3N4 and a molecular weight of 306.29 g/mol. Its IUPAC name is N-[(3-aminophenyl)methyl]-6-(trifluoromethyl)-1H-indazol-4-amine.

Molecular Properties

Compound NameN-[(3-aminophenyl)methyl]-6-(trifluoromethyl)-1H-indazol-4-amine
PubChem CID130335541
Molecular FormulaC15H13F3N4
Molecular Weight306.29 g/mol
Exact Mass306.11
IUPAC NameN-[(3-aminophenyl)methyl]-6-(trifluoromethyl)-1H-indazol-4-amine
SMILESNc1cccc(CNc2cc(C(F)(F)F)cc3[nH]ncc23)c1
InChIInChI=1S/C15H13F3N4/c16-15(17,18)10-5-13(12-8-21-22-14(12)6-10)20-7-9-2-1-3-11(19)4-9/h1-6,8,20H,7,19H2,(H,21,22)
InChIKeyPBTNIQXFONVAPB-UHFFFAOYSA-N
XLogP3.78
TPSA66.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(trifluoromethyl)-1H-indazole
CID 21455599
3-1H-indazol-4-yl-1-{[4-(trifluoromethyl)phenyl]methyl}urea
CID 11416356
1-{[4-(azepan-1-yl)-2-(trifluoromethyl)phenyl]methyl}-3-1H-indazol-4-ylurea
CID 16748249
1-{[4-(azepan-1-yl)-3,5-difluorophenyl]methyl}-3-1H-indazol-4-ylurea
CID 16749351
3-1H-indazol-4-yl-1-{[3-(trifluoromethyl)phenyl]methyl}urea
CID 22337600
5-(2-phenethylpiperazin-1-yl)-1H-indazole
CID 49798218
6-Methyl-1H-indazole
CID 12639191
3-1H-indazol-4-yl-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 23655242
3-1H-indazol-4-yl-1-{1-[4-(trifluoromethyl)phenyl]ethyl}urea
CID 24768208
3-1H-indazol-4-yl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 24768209
3-1H-indazol-4-yl-1-[(1S)-1-(4-methylphenyl)ethyl]urea
CID 24768210
3-1H-indazol-4-yl-1-[(1R)-1-(4-methylphenyl)ethyl]urea
CID 24768211

Frequently Asked Questions

What is the IUPAC name of N-[(3-aminophenyl)methyl]-6-(trifluoromethyl)-1H-indazol-4-amine?
The IUPAC name of N-[(3-aminophenyl)methyl]-6-(trifluoromethyl)-1H-indazol-4-amine (CID 130335541) is N-[(3-aminophenyl)methyl]-6-(trifluoromethyl)-1H-indazol-4-amine.
What is the SMILES notation for N-[(3-aminophenyl)methyl]-6-(trifluoromethyl)-1H-indazol-4-amine?
The canonical SMILES for N-[(3-aminophenyl)methyl]-6-(trifluoromethyl)-1H-indazol-4-amine is Nc1cccc(CNc2cc(C(F)(F)F)cc3[nH]ncc23)c1.
What is the InChIKey of N-[(3-aminophenyl)methyl]-6-(trifluoromethyl)-1H-indazol-4-amine?
The InChIKey is PBTNIQXFONVAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4/c16-15(17,18)10-5-13(12-8-21-22-14(12)6-10)20-7-9-2-1-3-11(19)4-9/h1-6,8,20H,7,19H2,(H,21,22).
What are the key properties of N-[(3-aminophenyl)methyl]-6-(trifluoromethyl)-1H-indazol-4-amine?
N-[(3-aminophenyl)methyl]-6-(trifluoromethyl)-1H-indazol-4-amine has a molecular weight of 306.29 g/mol, XLogP of 3.78, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminophenyl)methyl]-6-(trifluoromethyl)-1H-indazol-4-amine is sourced from PubChem (CID 130335541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).