1-anilino-3-[3-(trifluoromethyl)phenyl]urea

C14H12F3N3O — CID 4549363

IUPAC1-anilino-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(NNc1ccccc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H12F3N3O/c15-14(16,17)10-5-4-8-12(9-10)18-13(21)20-19-11-6-2-1-3-7-11/h1-9,19H,(H2,18,20,21)
InChIKeyIVFYCITXTDGXBW-UHFFFAOYSA-N
MW295.26 g/mol
LogP3.85
Rot. Bonds3

About 1-anilino-3-[3-(trifluoromethyl)phenyl]urea

1-anilino-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 4549363) has the molecular formula C14H12F3N3O and a molecular weight of 295.26 g/mol. Its IUPAC name is 1-anilino-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-anilino-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID4549363
Molecular FormulaC14H12F3N3O
Molecular Weight295.26 g/mol
Exact Mass295.09
IUPAC Name1-anilino-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(NNc1ccccc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H12F3N3O/c15-14(16,17)10-5-4-8-12(9-10)18-13(21)20-19-11-6-2-1-3-7-11/h1-9,19H,(H2,18,20,21)
InChIKeyIVFYCITXTDGXBW-UHFFFAOYSA-N
XLogP3.85
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-ethynylanilino)-3-[3-(trifluoromethyl)phenyl]urea
CID 87612797
1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
CID 4106892
N-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
CID 130471222
1-(4-benzoylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 134095686
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
2-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetic acid
CID 10268726
1-(2-sulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 108886280
1-(2-phenylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2421688
chlorobenzene;[3-(trifluoromethyl)phenyl]carbamic acid
CID 174624155
N-[3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 2359720
(2R)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid
CID 78972964

Frequently Asked Questions

What is the IUPAC name of 1-anilino-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-anilino-3-[3-(trifluoromethyl)phenyl]urea (CID 4549363) is 1-anilino-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-anilino-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-anilino-3-[3-(trifluoromethyl)phenyl]urea is O=C(NNc1ccccc1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-anilino-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is IVFYCITXTDGXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O/c15-14(16,17)10-5-4-8-12(9-10)18-13(21)20-19-11-6-2-1-3-7-11/h1-9,19H,(H2,18,20,21).
What are the key properties of 1-anilino-3-[3-(trifluoromethyl)phenyl]urea?
1-anilino-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 295.26 g/mol, XLogP of 3.85, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anilino-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 4549363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).