1-[2-(3,4-difluorophenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea

C16H13F5N2O2 — CID 112976406

IUPAC1-[2-(3,4-difluorophenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(NCCOc1ccc(F)c(F)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H13F5N2O2/c17-13-5-4-12(9-14(13)18)25-7-6-22-15(24)23-11-3-1-2-10(8-11)16(19,20)21/h1-5,8-9H,6-7H2,(H2,22,23,24)
InChIKeyMSVSLKCEGBMNHR-UHFFFAOYSA-N
MW360.28 g/mol
LogP4.18
Rot. Bonds5

About 1-[2-(3,4-difluorophenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[2-(3,4-difluorophenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 112976406) has the molecular formula C16H13F5N2O2 and a molecular weight of 360.28 g/mol. Its IUPAC name is 1-[2-(3,4-difluorophenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(3,4-difluorophenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID112976406
Molecular FormulaC16H13F5N2O2
Molecular Weight360.28 g/mol
Exact Mass360.09
IUPAC Name1-[2-(3,4-difluorophenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(NCCOc1ccc(F)c(F)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H13F5N2O2/c17-13-5-4-12(9-14(13)18)25-7-6-22-15(24)23-11-3-1-2-10(8-11)16(19,20)21/h1-5,8-9H,6-7H2,(H2,22,23,24)
InChIKeyMSVSLKCEGBMNHR-UHFFFAOYSA-N
XLogP4.18
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.28
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-fluorophenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 112970275
1-[3-(4-tert-butylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108882674
1-(2-quinolin-6-yloxyethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 112975894
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
1-[2-(2,6-dimethylphenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 112973376
1-(3-chloro-4-fluorophenyl)-3-[2-(3,4-difluorophenoxy)ethyl]urea
CID 112976389
1-[2-(4-chlorophenoxy)ethyl]-3-(3,4-difluorophenyl)urea
CID 112971005
1-[3-(2,6-dimethylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108881565
1-[2-(3,4-difluorophenoxy)ethyl]-3-(4-propan-2-ylphenyl)urea
CID 112976375
1-(4-amino-3,5-dichlorophenyl)-3-[2-(3,4-difluorophenoxy)ethyl]urea
CID 86807501
1-[2-(4-methoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 970411
1-(6-aminohexyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 107844330

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-difluorophenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(3,4-difluorophenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 112976406) is 1-[2-(3,4-difluorophenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(3,4-difluorophenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(3,4-difluorophenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(NCCOc1ccc(F)c(F)c1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-(3,4-difluorophenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is MSVSLKCEGBMNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F5N2O2/c17-13-5-4-12(9-14(13)18)25-7-6-22-15(24)23-11-3-1-2-10(8-11)16(19,20)21/h1-5,8-9H,6-7H2,(H2,22,23,24).
What are the key properties of 1-[2-(3,4-difluorophenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-(3,4-difluorophenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 360.28 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-difluorophenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 112976406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).