1-[2-(trifluoromethoxy)phenyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea

C16H12F6N2O3 — CID 3817679

IUPAC1-[2-(trifluoromethoxy)phenyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
SMILESO=C(NCc1ccccc1OC(F)(F)F)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C16H12F6N2O3/c17-15(18,19)26-12-7-3-1-5-10(12)9-23-14(25)24-11-6-2-4-8-13(11)27-16(20,21)22/h1-8H,9H2,(H2,23,24,25)
InChIKeyPSHATSFIIDCSDO-UHFFFAOYSA-N
MW394.27 g/mol
LogP4.81
Rot. Bonds5

About 1-[2-(trifluoromethoxy)phenyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea

1-[2-(trifluoromethoxy)phenyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea (PubChem CID 3817679) has the molecular formula C16H12F6N2O3 and a molecular weight of 394.27 g/mol. Its IUPAC name is 1-[2-(trifluoromethoxy)phenyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[2-(trifluoromethoxy)phenyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
PubChem CID3817679
Molecular FormulaC16H12F6N2O3
Molecular Weight394.27 g/mol
Exact Mass394.08
IUPAC Name1-[2-(trifluoromethoxy)phenyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
SMILESO=C(NCc1ccccc1OC(F)(F)F)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C16H12F6N2O3/c17-15(18,19)26-12-7-3-1-5-10(12)9-23-14(25)24-11-6-2-4-8-13(11)27-16(20,21)22/h1-8H,9H2,(H2,23,24,25)
InChIKeyPSHATSFIIDCSDO-UHFFFAOYSA-N
XLogP4.81
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-fluorophenyl)methyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 52595761
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 4995803
1-[(5-fluoro-2-methylphenyl)methyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 3594769
1-[(4-chlorophenyl)methyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 3859950
1-(5-chloro-2-methylphenyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 74229487
4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid
CID 61185657
1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 3728140
1-diethoxyphosphoryl-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 3584248
1-(2-hydroxy-3,3-dimethylbutyl)-3-[2-(trifluoromethoxy)phenyl]urea
CID 111431252
1-(2-methyl-6-propan-2-ylphenyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 3817685
2-bromo-2-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
CID 114327416
1-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 46995075

Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethoxy)phenyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea?
The IUPAC name of 1-[2-(trifluoromethoxy)phenyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea (CID 3817679) is 1-[2-(trifluoromethoxy)phenyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-[2-(trifluoromethoxy)phenyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea?
The canonical SMILES for 1-[2-(trifluoromethoxy)phenyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea is O=C(NCc1ccccc1OC(F)(F)F)Nc1ccccc1OC(F)(F)F.
What is the InChIKey of 1-[2-(trifluoromethoxy)phenyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea?
The InChIKey is PSHATSFIIDCSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F6N2O3/c17-15(18,19)26-12-7-3-1-5-10(12)9-23-14(25)24-11-6-2-4-8-13(11)27-16(20,21)22/h1-8H,9H2,(H2,23,24,25).
What are the key properties of 1-[2-(trifluoromethoxy)phenyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea?
1-[2-(trifluoromethoxy)phenyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea has a molecular weight of 394.27 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethoxy)phenyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea is sourced from PubChem (CID 3817679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).