1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[2-(trifluoromethoxy)phenyl]urea

C16H11F7N2O2 — CID 3728140

IUPAC1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[2-(trifluoromethoxy)phenyl]urea
SMILESO=C(NCc1cc(F)cc(C(F)(F)F)c1)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C16H11F7N2O2/c17-11-6-9(5-10(7-11)15(18,19)20)8-24-14(26)25-12-3-1-2-4-13(12)27-16(21,22)23/h1-7H,8H2,(H2,24,25,26)
InChIKeyHHSHEODSJVQRJC-UHFFFAOYSA-N
MW396.26 g/mol
LogP5.06
Rot. Bonds4

About 1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[2-(trifluoromethoxy)phenyl]urea

1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[2-(trifluoromethoxy)phenyl]urea (PubChem CID 3728140) has the molecular formula C16H11F7N2O2 and a molecular weight of 396.26 g/mol. Its IUPAC name is 1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[2-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[2-(trifluoromethoxy)phenyl]urea
PubChem CID3728140
Molecular FormulaC16H11F7N2O2
Molecular Weight396.26 g/mol
Exact Mass396.07
IUPAC Name1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[2-(trifluoromethoxy)phenyl]urea
SMILESO=C(NCc1cc(F)cc(C(F)(F)F)c1)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C16H11F7N2O2/c17-11-6-9(5-10(7-11)15(18,19)20)8-24-14(26)25-12-3-1-2-4-13(12)27-16(21,22)23/h1-7H,8H2,(H2,24,25,26)
InChIKeyHHSHEODSJVQRJC-UHFFFAOYSA-N
XLogP5.06
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.26
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(trifluoromethoxy)phenyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 3817679
1-[(4-chlorophenyl)methyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 3859950
1-[(2-fluorophenyl)methyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 52595761
1-[(5-fluoro-2-methylphenyl)methyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 3594769
1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-(2-methoxy-5-methylphenyl)urea
CID 3312760
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 4995803
2-(3-fluorophenyl)-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 24525372
4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid
CID 61185657
(2R)-3,3,3-trifluoro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-phenylpropanamide
CID 143689186
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide
CID 20717933
N-[(4-fluorophenyl)methyl]-2-[2-(trifluoromethoxy)anilino]acetamide
CID 30644517
1-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 89266013

Frequently Asked Questions

What is the IUPAC name of 1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[2-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[2-(trifluoromethoxy)phenyl]urea (CID 3728140) is 1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[2-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[2-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[2-(trifluoromethoxy)phenyl]urea is O=C(NCc1cc(F)cc(C(F)(F)F)c1)Nc1ccccc1OC(F)(F)F.
What is the InChIKey of 1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[2-(trifluoromethoxy)phenyl]urea?
The InChIKey is HHSHEODSJVQRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F7N2O2/c17-11-6-9(5-10(7-11)15(18,19)20)8-24-14(26)25-12-3-1-2-4-13(12)27-16(21,22)23/h1-7H,8H2,(H2,24,25,26).
What are the key properties of 1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[2-(trifluoromethoxy)phenyl]urea?
1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[2-(trifluoromethoxy)phenyl]urea has a molecular weight of 396.26 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[2-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 3728140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).