1-[4-(2-aminoethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea

C16H16F3N3O — CID 154675698

IUPAC1-[4-(2-aminoethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESNCCc1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H16F3N3O/c17-16(18,19)12-3-7-14(8-4-12)22-15(23)21-13-5-1-11(2-6-13)9-10-20/h1-8H,9-10,20H2,(H2,21,22,23)
InChIKeyWCFWJCSWCZFFQA-UHFFFAOYSA-N
MW323.32 g/mol
LogP3.85
Rot. Bonds4

About 1-[4-(2-aminoethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[4-(2-aminoethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 154675698) has the molecular formula C16H16F3N3O and a molecular weight of 323.32 g/mol. Its IUPAC name is 1-[4-(2-aminoethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(2-aminoethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID154675698
Molecular FormulaC16H16F3N3O
Molecular Weight323.32 g/mol
Exact Mass323.12
IUPAC Name1-[4-(2-aminoethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESNCCc1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H16F3N3O/c17-16(18,19)12-3-7-14(8-4-12)22-15(23)21-13-5-1-11(2-6-13)9-10-20/h1-8H,9-10,20H2,(H2,21,22,23)
InChIKeyWCFWJCSWCZFFQA-UHFFFAOYSA-N
XLogP3.85
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(methylsulfonylmethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 51130123
1-(4-aminobutyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 55102555
4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 108896282
N-[4-(2-aminoethyl)phenyl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103308990
1-(2-aminophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 61315174
1-(2,2,2-trifluoroethoxy)-3-[4-(trifluoromethyl)phenyl]urea
CID 115712424
1-(4-sulfamoylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 2813478
3-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 27844351
1-[2-(4-methoxyphenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 108896191
N-(2-aminoethyl)-N'-[4-(trifluoromethyl)phenyl]oxamide
CID 43315998
1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000604
1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 107847635

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminoethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(2-aminoethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 154675698) is 1-[4-(2-aminoethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(2-aminoethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(2-aminoethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is NCCc1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-[4-(2-aminoethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is WCFWJCSWCZFFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O/c17-16(18,19)12-3-7-14(8-4-12)22-15(23)21-13-5-1-11(2-6-13)9-10-20/h1-8H,9-10,20H2,(H2,21,22,23).
What are the key properties of 1-[4-(2-aminoethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[4-(2-aminoethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 323.32 g/mol, XLogP of 3.85, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminoethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 154675698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).