N-[(4-methyl-2-nitrophenyl)methyl]-6-(trifluoromethyl)-1H-indazol-4-amine

C16H13F3N4O2 — CID 165412459

IUPACN-[(4-methyl-2-nitrophenyl)methyl]-6-(trifluoromethyl)-1H-indazol-4-amine
SMILESCc1ccc(CNc2cc(C(F)(F)F)cc3[nH]ncc23)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13F3N4O2/c1-9-2-3-10(15(4-9)23(24)25)7-20-13-5-11(16(17,18)19)6-14-12(13)8-21-22-14/h2-6,8,20H,7H2,1H3,(H,21,22)
InChIKeyFIFXIQQUXZVXNB-UHFFFAOYSA-N
MW350.30 g/mol
LogP4.41
Rot. Bonds4

About N-[(4-methyl-2-nitrophenyl)methyl]-6-(trifluoromethyl)-1H-indazol-4-amine

N-[(4-methyl-2-nitrophenyl)methyl]-6-(trifluoromethyl)-1H-indazol-4-amine (PubChem CID 165412459) has the molecular formula C16H13F3N4O2 and a molecular weight of 350.30 g/mol. Its IUPAC name is N-[(4-methyl-2-nitrophenyl)methyl]-6-(trifluoromethyl)-1H-indazol-4-amine.

Molecular Properties

Compound NameN-[(4-methyl-2-nitrophenyl)methyl]-6-(trifluoromethyl)-1H-indazol-4-amine
PubChem CID165412459
Molecular FormulaC16H13F3N4O2
Molecular Weight350.30 g/mol
Exact Mass350.10
IUPAC NameN-[(4-methyl-2-nitrophenyl)methyl]-6-(trifluoromethyl)-1H-indazol-4-amine
SMILESCc1ccc(CNc2cc(C(F)(F)F)cc3[nH]ncc23)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13F3N4O2/c1-9-2-3-10(15(4-9)23(24)25)7-20-13-5-11(16(17,18)19)6-14-12(13)8-21-22-14/h2-6,8,20H,7H2,1H3,(H,21,22)
InChIKeyFIFXIQQUXZVXNB-UHFFFAOYSA-N
XLogP4.41
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-2-nitrophenyl)methyl]-6-(trifluoromethyl)-1H-indazol-4-amine?
The IUPAC name of N-[(4-methyl-2-nitrophenyl)methyl]-6-(trifluoromethyl)-1H-indazol-4-amine (CID 165412459) is N-[(4-methyl-2-nitrophenyl)methyl]-6-(trifluoromethyl)-1H-indazol-4-amine.
What is the SMILES notation for N-[(4-methyl-2-nitrophenyl)methyl]-6-(trifluoromethyl)-1H-indazol-4-amine?
The canonical SMILES for N-[(4-methyl-2-nitrophenyl)methyl]-6-(trifluoromethyl)-1H-indazol-4-amine is Cc1ccc(CNc2cc(C(F)(F)F)cc3[nH]ncc23)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-methyl-2-nitrophenyl)methyl]-6-(trifluoromethyl)-1H-indazol-4-amine?
The InChIKey is FIFXIQQUXZVXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O2/c1-9-2-3-10(15(4-9)23(24)25)7-20-13-5-11(16(17,18)19)6-14-12(13)8-21-22-14/h2-6,8,20H,7H2,1H3,(H,21,22).
What are the key properties of N-[(4-methyl-2-nitrophenyl)methyl]-6-(trifluoromethyl)-1H-indazol-4-amine?
N-[(4-methyl-2-nitrophenyl)methyl]-6-(trifluoromethyl)-1H-indazol-4-amine has a molecular weight of 350.30 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-2-nitrophenyl)methyl]-6-(trifluoromethyl)-1H-indazol-4-amine is sourced from PubChem (CID 165412459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).