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

C15H12ClF3N2O2 — CID 108889014

IUPAC1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(phenoxymethyl)urea
SMILESO=C(NCOc1ccccc1)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C15H12ClF3N2O2/c16-10-6-7-13(12(8-10)15(17,18)19)21-14(22)20-9-23-11-4-2-1-3-5-11/h1-8H,9H2,(H2,20,21,22)
InChIKeyXCISXSDFMQWBNV-UHFFFAOYSA-N
MW344.72 g/mol
LogP4.52
Rot. Bonds4

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

1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(phenoxymethyl)urea (PubChem CID 108889014) has the molecular formula C15H12ClF3N2O2 and a molecular weight of 344.72 g/mol. Its IUPAC name is 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(phenoxymethyl)urea.

Molecular Properties

Compound Name1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(phenoxymethyl)urea
PubChem CID108889014
Molecular FormulaC15H12ClF3N2O2
Molecular Weight344.72 g/mol
Exact Mass344.05
IUPAC Name1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(phenoxymethyl)urea
SMILESO=C(NCOc1ccccc1)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C15H12ClF3N2O2/c16-10-6-7-13(12(8-10)15(17,18)19)21-14(22)20-9-23-11-4-2-1-3-5-11/h1-8H,9H2,(H2,20,21,22)
InChIKeyXCISXSDFMQWBNV-UHFFFAOYSA-N
XLogP4.52
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.72
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chlorophenoxy)methyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108885341
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(phenoxymethyl)urea
CID 108888847
1-(4-amino-2-chlorophenyl)-3-(phenoxymethyl)urea
CID 108888848
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(cyclopropylmethyl)urea
CID 3867881
2-(4-chlorophenoxy)-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 1352117
1-[2-(2-chlorophenyl)ethyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108900378
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-sulfanylphenyl)urea
CID 108886509
N-[4-chloro-2-(trifluoromethyl)phenyl]benzamide
CID 801878
1-tert-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108896918
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylphenyl)urea
CID 108894207
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[2-(3-methoxyphenyl)ethyl]urea
CID 108901052
4-[(2-chlorophenyl)methoxy]-N-[4-chloro-2-(trifluoromethyl)phenyl]benzamide
CID 19916448

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(phenoxymethyl)urea?
The IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(phenoxymethyl)urea (CID 108889014) is 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(phenoxymethyl)urea.
What is the SMILES notation for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(phenoxymethyl)urea?
The canonical SMILES for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(phenoxymethyl)urea is O=C(NCOc1ccccc1)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(phenoxymethyl)urea?
The InChIKey is XCISXSDFMQWBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N2O2/c16-10-6-7-13(12(8-10)15(17,18)19)21-14(22)20-9-23-11-4-2-1-3-5-11/h1-8H,9H2,(H2,20,21,22).
What are the key properties of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(phenoxymethyl)urea?
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(phenoxymethyl)urea has a molecular weight of 344.72 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(phenoxymethyl)urea is sourced from PubChem (CID 108889014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).