1-[2-amino-3-nitro-5-(trifluoromethyl)phenyl]-3-(2,4-dimethylphenyl)urea

C16H15F3N4O3 — CID 13373567

IUPAC1-[2-amino-3-nitro-5-(trifluoromethyl)phenyl]-3-(2,4-dimethylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cc(C(F)(F)F)cc([N+](=O)[O-])c2N)c(C)c1
InChIInChI=1S/C16H15F3N4O3/c1-8-3-4-11(9(2)5-8)21-15(24)22-12-6-10(16(17,18)19)7-13(14(12)20)23(25)26/h3-7H,20H2,1-2H3,(H2,21,22,24)
InChIKeyAEMRQWTUVOGMDO-UHFFFAOYSA-N
MW368.32 g/mol
LogP4.46
Rot. Bonds3

About 1-[2-amino-3-nitro-5-(trifluoromethyl)phenyl]-3-(2,4-dimethylphenyl)urea

1-[2-amino-3-nitro-5-(trifluoromethyl)phenyl]-3-(2,4-dimethylphenyl)urea (PubChem CID 13373567) has the molecular formula C16H15F3N4O3 and a molecular weight of 368.32 g/mol. Its IUPAC name is 1-[2-amino-3-nitro-5-(trifluoromethyl)phenyl]-3-(2,4-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[2-amino-3-nitro-5-(trifluoromethyl)phenyl]-3-(2,4-dimethylphenyl)urea
PubChem CID13373567
Molecular FormulaC16H15F3N4O3
Molecular Weight368.32 g/mol
Exact Mass368.11
IUPAC Name1-[2-amino-3-nitro-5-(trifluoromethyl)phenyl]-3-(2,4-dimethylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cc(C(F)(F)F)cc([N+](=O)[O-])c2N)c(C)c1
InChIInChI=1S/C16H15F3N4O3/c1-8-3-4-11(9(2)5-8)21-15(24)22-12-6-10(16(17,18)19)7-13(14(12)20)23(25)26/h3-7H,20H2,1-2H3,(H2,21,22,24)
InChIKeyAEMRQWTUVOGMDO-UHFFFAOYSA-N
XLogP4.46
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.32
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 1-[2-amino-3-nitro-5-(trifluoromethyl)phenyl]-3-(2,4-dimethylphenyl)urea?
The IUPAC name of 1-[2-amino-3-nitro-5-(trifluoromethyl)phenyl]-3-(2,4-dimethylphenyl)urea (CID 13373567) is 1-[2-amino-3-nitro-5-(trifluoromethyl)phenyl]-3-(2,4-dimethylphenyl)urea.
What is the SMILES notation for 1-[2-amino-3-nitro-5-(trifluoromethyl)phenyl]-3-(2,4-dimethylphenyl)urea?
The canonical SMILES for 1-[2-amino-3-nitro-5-(trifluoromethyl)phenyl]-3-(2,4-dimethylphenyl)urea is Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)cc([N+](=O)[O-])c2N)c(C)c1.
What is the InChIKey of 1-[2-amino-3-nitro-5-(trifluoromethyl)phenyl]-3-(2,4-dimethylphenyl)urea?
The InChIKey is AEMRQWTUVOGMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O3/c1-8-3-4-11(9(2)5-8)21-15(24)22-12-6-10(16(17,18)19)7-13(14(12)20)23(25)26/h3-7H,20H2,1-2H3,(H2,21,22,24).
What are the key properties of 1-[2-amino-3-nitro-5-(trifluoromethyl)phenyl]-3-(2,4-dimethylphenyl)urea?
1-[2-amino-3-nitro-5-(trifluoromethyl)phenyl]-3-(2,4-dimethylphenyl)urea has a molecular weight of 368.32 g/mol, XLogP of 4.46, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-3-nitro-5-(trifluoromethyl)phenyl]-3-(2,4-dimethylphenyl)urea is sourced from PubChem (CID 13373567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).