1-[4-(aminomethyl)phenyl]-3-(3,4,5-trifluorophenyl)urea

C14H12F3N3O — CID 62811695

IUPAC1-[4-(aminomethyl)phenyl]-3-(3,4,5-trifluorophenyl)urea
SMILESNCc1ccc(NC(=O)Nc2cc(F)c(F)c(F)c2)cc1
InChIInChI=1S/C14H12F3N3O/c15-11-5-10(6-12(16)13(11)17)20-14(21)19-9-3-1-8(7-18)2-4-9/h1-6H,7,18H2,(H2,19,20,21)
InChIKeyWRZHUZNULXJOTO-UHFFFAOYSA-N
MW295.26 g/mol
LogP3.21
Rot. Bonds3

About 1-[4-(aminomethyl)phenyl]-3-(3,4,5-trifluorophenyl)urea

1-[4-(aminomethyl)phenyl]-3-(3,4,5-trifluorophenyl)urea (PubChem CID 62811695) has the molecular formula C14H12F3N3O and a molecular weight of 295.26 g/mol. Its IUPAC name is 1-[4-(aminomethyl)phenyl]-3-(3,4,5-trifluorophenyl)urea.

Molecular Properties

Compound Name1-[4-(aminomethyl)phenyl]-3-(3,4,5-trifluorophenyl)urea
PubChem CID62811695
Molecular FormulaC14H12F3N3O
Molecular Weight295.26 g/mol
Exact Mass295.09
IUPAC Name1-[4-(aminomethyl)phenyl]-3-(3,4,5-trifluorophenyl)urea
SMILESNCc1ccc(NC(=O)Nc2cc(F)c(F)c(F)c2)cc1
InChIInChI=1S/C14H12F3N3O/c15-11-5-10(6-12(16)13(11)17)20-14(21)19-9-3-1-8(7-18)2-4-9/h1-6H,7,18H2,(H2,19,20,21)
InChIKeyWRZHUZNULXJOTO-UHFFFAOYSA-N
XLogP3.21
TPSA67.15 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 ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 1-[4-(aminomethyl)phenyl]-3-(3,4,5-trifluorophenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(aminomethyl)phenyl]-3-(4-bromophenyl)urea
CID 68938927
1-[4-(aminomethyl)phenyl]-3-(5-fluoro-2-methylphenyl)urea
CID 43133007
1-[4-(aminomethyl)phenyl]-3-[4-(dimethylamino)phenyl]urea
CID 43617199
1-[4-(trifluoromethylsulfanyl)phenyl]-3-(3,4,5-trifluorophenyl)urea
CID 71568663
1-[4-(aminomethyl)-2-methoxyphenyl]-3-(4-fluorophenyl)urea
CID 104848502
1-[3-(aminomethyl)phenyl]-3-phenylurea;hydrochloride
CID 47003161
1-[4-(aminomethyl)phenyl]-3-[(4-chlorophenyl)methyl]urea;hydrochloride
CID 166173336
1-[3-(aminomethyl)phenyl]-3-(4-methylphenyl)urea
CID 43245991
1-[4-(aminomethyl)phenyl]-3-(2,5-dimethylpyrazol-3-yl)urea
CID 43133017
1-[4-(aminomethyl)phenyl]-3-[1-(4-fluorophenyl)ethyl]urea
CID 61499885
1-[4-(aminomethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)urea
CID 58659391
1-[[4-(aminomethyl)-2-fluorophenyl]methyl]-3-phenylurea
CID 63359762

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)phenyl]-3-(3,4,5-trifluorophenyl)urea?
The IUPAC name of 1-[4-(aminomethyl)phenyl]-3-(3,4,5-trifluorophenyl)urea (CID 62811695) is 1-[4-(aminomethyl)phenyl]-3-(3,4,5-trifluorophenyl)urea.
What is the SMILES notation for 1-[4-(aminomethyl)phenyl]-3-(3,4,5-trifluorophenyl)urea?
The canonical SMILES for 1-[4-(aminomethyl)phenyl]-3-(3,4,5-trifluorophenyl)urea is NCc1ccc(NC(=O)Nc2cc(F)c(F)c(F)c2)cc1.
What is the InChIKey of 1-[4-(aminomethyl)phenyl]-3-(3,4,5-trifluorophenyl)urea?
The InChIKey is WRZHUZNULXJOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O/c15-11-5-10(6-12(16)13(11)17)20-14(21)19-9-3-1-8(7-18)2-4-9/h1-6H,7,18H2,(H2,19,20,21).
What are the key properties of 1-[4-(aminomethyl)phenyl]-3-(3,4,5-trifluorophenyl)urea?
1-[4-(aminomethyl)phenyl]-3-(3,4,5-trifluorophenyl)urea has a molecular weight of 295.26 g/mol, XLogP of 3.21, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)phenyl]-3-(3,4,5-trifluorophenyl)urea is sourced from PubChem (CID 62811695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).