1-[5-(difluoromethyl)-2-fluorophenyl]-3-[1-(2-phenylmethoxyethyl)cyclopropyl]urea

C20H21F3N2O2 — CID 166240430

IUPAC1-[5-(difluoromethyl)-2-fluorophenyl]-3-[1-(2-phenylmethoxyethyl)cyclopropyl]urea
SMILESO=C(Nc1cc(C(F)F)ccc1F)NC1(CCOCc2ccccc2)CC1
InChIInChI=1S/C20H21F3N2O2/c21-16-7-6-15(18(22)23)12-17(16)24-19(26)25-20(8-9-20)10-11-27-13-14-4-2-1-3-5-14/h1-7,12,18H,8-11,13H2,(H2,24,25,26)
InChIKeyJAIZDVAKCPPHJJ-UHFFFAOYSA-N
MW378.39 g/mol
LogP5.02
Rot. Bonds8

About 1-[5-(difluoromethyl)-2-fluorophenyl]-3-[1-(2-phenylmethoxyethyl)cyclopropyl]urea

1-[5-(difluoromethyl)-2-fluorophenyl]-3-[1-(2-phenylmethoxyethyl)cyclopropyl]urea (PubChem CID 166240430) has the molecular formula C20H21F3N2O2 and a molecular weight of 378.39 g/mol. Its IUPAC name is 1-[5-(difluoromethyl)-2-fluorophenyl]-3-[1-(2-phenylmethoxyethyl)cyclopropyl]urea.

Molecular Properties

Compound Name1-[5-(difluoromethyl)-2-fluorophenyl]-3-[1-(2-phenylmethoxyethyl)cyclopropyl]urea
PubChem CID166240430
Molecular FormulaC20H21F3N2O2
Molecular Weight378.39 g/mol
Exact Mass378.16
IUPAC Name1-[5-(difluoromethyl)-2-fluorophenyl]-3-[1-(2-phenylmethoxyethyl)cyclopropyl]urea
SMILESO=C(Nc1cc(C(F)F)ccc1F)NC1(CCOCc2ccccc2)CC1
InChIInChI=1S/C20H21F3N2O2/c21-16-7-6-15(18(22)23)12-17(16)24-19(26)25-20(8-9-20)10-11-27-13-14-4-2-1-3-5-14/h1-7,12,18H,8-11,13H2,(H2,24,25,26)
InChIKeyJAIZDVAKCPPHJJ-UHFFFAOYSA-N
XLogP5.02
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.39
LogP ≤ 55.02
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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Frequently Asked Questions

What is the IUPAC name of 1-[5-(difluoromethyl)-2-fluorophenyl]-3-[1-(2-phenylmethoxyethyl)cyclopropyl]urea?
The IUPAC name of 1-[5-(difluoromethyl)-2-fluorophenyl]-3-[1-(2-phenylmethoxyethyl)cyclopropyl]urea (CID 166240430) is 1-[5-(difluoromethyl)-2-fluorophenyl]-3-[1-(2-phenylmethoxyethyl)cyclopropyl]urea.
What is the SMILES notation for 1-[5-(difluoromethyl)-2-fluorophenyl]-3-[1-(2-phenylmethoxyethyl)cyclopropyl]urea?
The canonical SMILES for 1-[5-(difluoromethyl)-2-fluorophenyl]-3-[1-(2-phenylmethoxyethyl)cyclopropyl]urea is O=C(Nc1cc(C(F)F)ccc1F)NC1(CCOCc2ccccc2)CC1.
What is the InChIKey of 1-[5-(difluoromethyl)-2-fluorophenyl]-3-[1-(2-phenylmethoxyethyl)cyclopropyl]urea?
The InChIKey is JAIZDVAKCPPHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O2/c21-16-7-6-15(18(22)23)12-17(16)24-19(26)25-20(8-9-20)10-11-27-13-14-4-2-1-3-5-14/h1-7,12,18H,8-11,13H2,(H2,24,25,26).
What are the key properties of 1-[5-(difluoromethyl)-2-fluorophenyl]-3-[1-(2-phenylmethoxyethyl)cyclopropyl]urea?
1-[5-(difluoromethyl)-2-fluorophenyl]-3-[1-(2-phenylmethoxyethyl)cyclopropyl]urea has a molecular weight of 378.39 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(difluoromethyl)-2-fluorophenyl]-3-[1-(2-phenylmethoxyethyl)cyclopropyl]urea is sourced from PubChem (CID 166240430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).