N-(4-chlorobenzyl)-N'-phenyl-N-(3,3,3-trifluoro-2-hydroxypropyl)urea

C17H16ClF3N2O2 — CID 3806234

IUPAC1-[(4-chlorophenyl)methyl]-3-phenyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea
SMILESC1=CC=C(C=C1)NC(=O)N(CC2=CC=C(C=C2)Cl)CC(C(F)(F)F)O
InChIInChI=1S/C17H16ClF3N2O2/c18-13-8-6-12(7-9-13)10-23(11-15(24)17(19,20)21)16(25)22-14-4-2-1-3-5-14/h1-9,15,24H,10-11H2,(H,22,25)
InChIKeyWDWBNWIFPHIYHQ-UHFFFAOYSA-N
MW372.80 g/mol
LogP3.70
Rot. Bonds5

About N-(4-chlorobenzyl)-N'-phenyl-N-(3,3,3-trifluoro-2-hydroxypropyl)urea

N-(4-chlorobenzyl)-N'-phenyl-N-(3,3,3-trifluoro-2-hydroxypropyl)urea (PubChem CID 3806234) has the molecular formula C17H16ClF3N2O2 and a molecular weight of 372.80 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-phenyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea.

Molecular Properties

Compound NameN-(4-chlorobenzyl)-N'-phenyl-N-(3,3,3-trifluoro-2-hydroxypropyl)urea
PubChem CID3806234
Molecular FormulaC17H16ClF3N2O2
Molecular Weight372.80 g/mol
Exact Mass372.09
IUPAC Name1-[(4-chlorophenyl)methyl]-3-phenyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea
SMILESC1=CC=C(C=C1)NC(=O)N(CC2=CC=C(C=C2)Cl)CC(C(F)(F)F)O
InChIInChI=1S/C17H16ClF3N2O2/c18-13-8-6-12(7-9-13)10-23(11-15(24)17(19,20)21)16(25)22-14-4-2-1-3-5-14/h1-9,15,24H,10-11H2,(H,22,25)
InChIKeyWDWBNWIFPHIYHQ-UHFFFAOYSA-N
XLogP3.70
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity423

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.80
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobenzyl)-N'-phenyl-N-(3,3,3-trifluoro-2-hydroxypropyl)urea?
The IUPAC name of N-(4-chlorobenzyl)-N'-phenyl-N-(3,3,3-trifluoro-2-hydroxypropyl)urea (CID 3806234) is 1-[(4-chlorophenyl)methyl]-3-phenyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea.
What is the SMILES notation for N-(4-chlorobenzyl)-N'-phenyl-N-(3,3,3-trifluoro-2-hydroxypropyl)urea?
The canonical SMILES for N-(4-chlorobenzyl)-N'-phenyl-N-(3,3,3-trifluoro-2-hydroxypropyl)urea is C1=CC=C(C=C1)NC(=O)N(CC2=CC=C(C=C2)Cl)CC(C(F)(F)F)O.
What is the InChIKey of N-(4-chlorobenzyl)-N'-phenyl-N-(3,3,3-trifluoro-2-hydroxypropyl)urea?
The InChIKey is WDWBNWIFPHIYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N2O2/c18-13-8-6-12(7-9-13)10-23(11-15(24)17(19,20)21)16(25)22-14-4-2-1-3-5-14/h1-9,15,24H,10-11H2,(H,22,25).
What are the key properties of N-(4-chlorobenzyl)-N'-phenyl-N-(3,3,3-trifluoro-2-hydroxypropyl)urea?
N-(4-chlorobenzyl)-N'-phenyl-N-(3,3,3-trifluoro-2-hydroxypropyl)urea has a molecular weight of 372.80 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobenzyl)-N'-phenyl-N-(3,3,3-trifluoro-2-hydroxypropyl)urea is sourced from PubChem (CID 3806234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).