1-[(4-aminophenyl)methyl]-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]urea

C17H16F3N3O — CID 121264646

IUPAC1-[(4-aminophenyl)methyl]-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]urea
SMILESNc1ccc(CNC(=O)N/C=C/c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H16F3N3O/c18-17(19,20)14-3-1-2-12(10-14)8-9-22-16(24)23-11-13-4-6-15(21)7-5-13/h1-10H,11,21H2,(H2,22,23,24)/b9-8+
InChIKeyDEORHPDJWGBAEB-CMDGGOBGSA-N
MW335.33 g/mol
LogP3.76
Rot. Bonds4

About 1-[(4-aminophenyl)methyl]-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]urea

1-[(4-aminophenyl)methyl]-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]urea (PubChem CID 121264646) has the molecular formula C17H16F3N3O and a molecular weight of 335.33 g/mol. Its IUPAC name is 1-[(4-aminophenyl)methyl]-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]urea.

Molecular Properties

Compound Name1-[(4-aminophenyl)methyl]-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]urea
PubChem CID121264646
Molecular FormulaC17H16F3N3O
Molecular Weight335.33 g/mol
Exact Mass335.12
IUPAC Name1-[(4-aminophenyl)methyl]-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]urea
SMILESNc1ccc(CNC(=O)N/C=C/c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H16F3N3O/c18-17(19,20)14-3-1-2-12(10-14)8-9-22-16(24)23-11-13-4-6-15(21)7-5-13/h1-10H,11,21H2,(H2,22,23,24)/b9-8+
InChIKeyDEORHPDJWGBAEB-CMDGGOBGSA-N
XLogP3.76
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]methyl]benzoic acid
CID 108906209
1-[(E)-2-phenylethenyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 121264659
1-[(E)-2-(3-bromophenyl)ethenyl]-3-[(4-bromophenyl)methyl]urea
CID 108907130
1-[(E)-2-(3-fluorophenyl)ethenyl]-3-[(4-methylphenyl)methyl]urea
CID 108906179
4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]aniline
CID 141309127
(E)-N-[[4-(dimethylamino)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 9303701
1-[(4-bromophenyl)methyl]-3-[(E)-2-(3-methylphenyl)ethenyl]urea
CID 108905638
N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 3641160
1-[(E)-2-(3-bromophenyl)ethenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 108906861
1-amino-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide
CID 60867747
(E)-N-[[4-[(4-methylmorpholin-4-ium-4-yl)methyl]phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide iodide
CID 87479388
N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 68509262

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminophenyl)methyl]-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]urea?
The IUPAC name of 1-[(4-aminophenyl)methyl]-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]urea (CID 121264646) is 1-[(4-aminophenyl)methyl]-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]urea.
What is the SMILES notation for 1-[(4-aminophenyl)methyl]-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]urea?
The canonical SMILES for 1-[(4-aminophenyl)methyl]-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]urea is Nc1ccc(CNC(=O)N/C=C/c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[(4-aminophenyl)methyl]-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]urea?
The InChIKey is DEORHPDJWGBAEB-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H16F3N3O/c18-17(19,20)14-3-1-2-12(10-14)8-9-22-16(24)23-11-13-4-6-15(21)7-5-13/h1-10H,11,21H2,(H2,22,23,24)/b9-8+.
What are the key properties of 1-[(4-aminophenyl)methyl]-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]urea?
1-[(4-aminophenyl)methyl]-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]urea has a molecular weight of 335.33 g/mol, XLogP of 3.76, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminophenyl)methyl]-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]urea is sourced from PubChem (CID 121264646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).