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

C16H15ClF3N3O — CID 70694078

IUPAC1-[2-(2-aminoethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESNCCc1ccccc1NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H15ClF3N3O/c17-13-6-5-11(9-12(13)16(18,19)20)22-15(24)23-14-4-2-1-3-10(14)7-8-21/h1-6,9H,7-8,21H2,(H2,22,23,24)
InChIKeyVJFVCXVYJNCNIW-UHFFFAOYSA-N
MW357.76 g/mol
LogP4.50
Rot. Bonds4

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

1-[2-(2-aminoethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 70694078) has the molecular formula C16H15ClF3N3O and a molecular weight of 357.76 g/mol. Its IUPAC name is 1-[2-(2-aminoethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(2-aminoethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
PubChem CID70694078
Molecular FormulaC16H15ClF3N3O
Molecular Weight357.76 g/mol
Exact Mass357.09
IUPAC Name1-[2-(2-aminoethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESNCCc1ccccc1NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H15ClF3N3O/c17-13-6-5-11(9-12(13)16(18,19)20)22-15(24)23-14-4-2-1-3-10(14)7-8-21/h1-6,9H,7-8,21H2,(H2,22,23,24)
InChIKeyVJFVCXVYJNCNIW-UHFFFAOYSA-N
XLogP4.50
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.76
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-aminoethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(2-aminoethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 70694078) is 1-[2-(2-aminoethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(2-aminoethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(2-aminoethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is NCCc1ccccc1NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[2-(2-aminoethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is VJFVCXVYJNCNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N3O/c17-13-6-5-11(9-12(13)16(18,19)20)22-15(24)23-14-4-2-1-3-10(14)7-8-21/h1-6,9H,7-8,21H2,(H2,22,23,24).
What are the key properties of 1-[2-(2-aminoethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
1-[2-(2-aminoethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 357.76 g/mol, XLogP of 4.50, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-aminoethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 70694078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).