1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1-phenylethyl)urea

C16H14ClF3N2O — CID 17087713

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1-phenylethyl)urea
SMILESCC(NC(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1
InChIInChI=1S/C16H14ClF3N2O/c1-10(11-5-3-2-4-6-11)21-15(23)22-14-9-12(16(18,19)20)7-8-13(14)17/h2-10H,1H3,(H2,21,22,23)
InChIKeyYFSQVAAUPYOTAX-UHFFFAOYSA-N
MW342.75 g/mol
LogP5.24
Rot. Bonds3

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1-phenylethyl)urea

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1-phenylethyl)urea (PubChem CID 17087713) has the molecular formula C16H14ClF3N2O and a molecular weight of 342.75 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1-phenylethyl)urea.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1-phenylethyl)urea
PubChem CID17087713
Molecular FormulaC16H14ClF3N2O
Molecular Weight342.75 g/mol
Exact Mass342.07
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1-phenylethyl)urea
SMILESCC(NC(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1
InChIInChI=1S/C16H14ClF3N2O/c1-10(11-5-3-2-4-6-11)21-15(23)22-14-9-12(16(18,19)20)7-8-13(14)17/h2-10H,1H3,(H2,21,22,23)
InChIKeyYFSQVAAUPYOTAX-UHFFFAOYSA-N
XLogP5.24
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.75
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[1-(4-bromophenyl)ethyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
CID 3379513
2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylacetamide
CID 4117637
1-[(1S)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 52592652
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,3-diphenylpropyl)urea
CID 17087721
(2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 2396545
(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylsulfanylpropanamide
CID 7820937
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenoxypropanamide
CID 3259116
(2R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-hydroxypropanoic acid
CID 80756053
1-[1-(4-butan-2-ylphenyl)propyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
CID 17087769
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[(2R)-1-methoxypropan-2-yl]amino]-2-phenylacetamide
CID 2108183
2-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 24690259
2-[acetyl(1-phenylethyl)amino]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 113162087

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1-phenylethyl)urea?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1-phenylethyl)urea (CID 17087713) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1-phenylethyl)urea.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1-phenylethyl)urea?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1-phenylethyl)urea is CC(NC(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1-phenylethyl)urea?
The InChIKey is YFSQVAAUPYOTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N2O/c1-10(11-5-3-2-4-6-11)21-15(23)22-14-9-12(16(18,19)20)7-8-13(14)17/h2-10H,1H3,(H2,21,22,23).
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1-phenylethyl)urea?
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1-phenylethyl)urea has a molecular weight of 342.75 g/mol, XLogP of 5.24, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1-phenylethyl)urea is sourced from PubChem (CID 17087713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).