1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-(4-phenylbutan-2-yl)urea

C18H18F4N2O — CID 56676339

IUPAC1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-(4-phenylbutan-2-yl)urea
SMILESCC(CCc1ccccc1)NC(=O)Nc1cccc(C(F)(F)F)c1F
InChIInChI=1S/C18H18F4N2O/c1-12(10-11-13-6-3-2-4-7-13)23-17(25)24-15-9-5-8-14(16(15)19)18(20,21)22/h2-9,12H,10-11H2,1H3,(H2,23,24,25)
InChIKeyXZTLBORGNXPPKY-UHFFFAOYSA-N
MW354.35 g/mol
LogP4.99
Rot. Bonds5

About 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-(4-phenylbutan-2-yl)urea

1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-(4-phenylbutan-2-yl)urea (PubChem CID 56676339) has the molecular formula C18H18F4N2O and a molecular weight of 354.35 g/mol. Its IUPAC name is 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-(4-phenylbutan-2-yl)urea.

Molecular Properties

Compound Name1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-(4-phenylbutan-2-yl)urea
PubChem CID56676339
Molecular FormulaC18H18F4N2O
Molecular Weight354.35 g/mol
Exact Mass354.14
IUPAC Name1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-(4-phenylbutan-2-yl)urea
SMILESCC(CCc1ccccc1)NC(=O)Nc1cccc(C(F)(F)F)c1F
InChIInChI=1S/C18H18F4N2O/c1-12(10-11-13-6-3-2-4-7-13)23-17(25)24-15-9-5-8-14(16(15)19)18(20,21)22/h2-9,12H,10-11H2,1H3,(H2,23,24,25)
InChIKeyXZTLBORGNXPPKY-UHFFFAOYSA-N
XLogP4.99
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-(4-phenylbutan-2-yl)urea?
The IUPAC name of 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-(4-phenylbutan-2-yl)urea (CID 56676339) is 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-(4-phenylbutan-2-yl)urea.
What is the SMILES notation for 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-(4-phenylbutan-2-yl)urea?
The canonical SMILES for 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-(4-phenylbutan-2-yl)urea is CC(CCc1ccccc1)NC(=O)Nc1cccc(C(F)(F)F)c1F.
What is the InChIKey of 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-(4-phenylbutan-2-yl)urea?
The InChIKey is XZTLBORGNXPPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N2O/c1-12(10-11-13-6-3-2-4-7-13)23-17(25)24-15-9-5-8-14(16(15)19)18(20,21)22/h2-9,12H,10-11H2,1H3,(H2,23,24,25).
What are the key properties of 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-(4-phenylbutan-2-yl)urea?
1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-(4-phenylbutan-2-yl)urea has a molecular weight of 354.35 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-(4-phenylbutan-2-yl)urea is sourced from PubChem (CID 56676339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).