1-(4-methyl-2-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea

C10H10F3N3O3 — CID 116657554

IUPAC1-(4-methyl-2-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCc1ccc(NC(=O)NCC(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C10H10F3N3O3/c1-6-2-3-7(8(4-6)16(18)19)15-9(17)14-5-10(11,12)13/h2-4H,5H2,1H3,(H2,14,15,17)
InChIKeyWOHMWSPNWUTWNN-UHFFFAOYSA-N
MW277.20 g/mol
LogP2.59
Rot. Bonds3

About 1-(4-methyl-2-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea

1-(4-methyl-2-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 116657554) has the molecular formula C10H10F3N3O3 and a molecular weight of 277.20 g/mol. Its IUPAC name is 1-(4-methyl-2-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(4-methyl-2-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID116657554
Molecular FormulaC10H10F3N3O3
Molecular Weight277.20 g/mol
Exact Mass277.07
IUPAC Name1-(4-methyl-2-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCc1ccc(NC(=O)NCC(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C10H10F3N3O3/c1-6-2-3-7(8(4-6)16(18)19)15-9(17)14-5-10(11,12)13/h2-4H,5H2,1H3,(H2,14,15,17)
InChIKeyWOHMWSPNWUTWNN-UHFFFAOYSA-N
XLogP2.59
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

1-(2-amino-4-methylphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 113462931
1-(2,5-dimethylphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 3263261
1-(2-fluoro-4-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 116655173
2-bromo-N-(4-methyl-2-nitrophenyl)acetamide
CID 3415346
2,2-dimethyl-3-(4-methyl-2-nitroanilino)propan-1-ol
CID 81411428
N,N'-bis(4-methyl-2-nitrophenyl)pentanediamide
CID 4123173
2-(methylamino)-N-(4-methyl-2-nitrophenyl)acetamide
CID 43218210
2,3-dimethyl-4-(4-methyl-2-nitroanilino)-4-oxobut-2-enoic acid
CID 76992857
1-(2-chloro-5-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 116655175
3-(ethylamino)-2-methyl-N-(4-methyl-2-nitrophenyl)propanamide
CID 62853982
N-methyl-2-(4-methyl-2-nitroanilino)-N-(2,2,2-trifluoroethyl)acetamide
CID 133340888
2-cyano-2-ethyl-N-(4-methyl-2-nitrophenyl)butanamide
CID 107857071

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-2-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(4-methyl-2-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea (CID 116657554) is 1-(4-methyl-2-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(4-methyl-2-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(4-methyl-2-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea is Cc1ccc(NC(=O)NCC(F)(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-methyl-2-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is WOHMWSPNWUTWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O3/c1-6-2-3-7(8(4-6)16(18)19)15-9(17)14-5-10(11,12)13/h2-4H,5H2,1H3,(H2,14,15,17).
What are the key properties of 1-(4-methyl-2-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea?
1-(4-methyl-2-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 277.20 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-2-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 116657554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).