1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylurea

C9H8F4N2O — CID 47456942

IUPAC1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C9H8F4N2O/c1-14-8(16)15-5-2-3-7(10)6(4-5)9(11,12)13/h2-4H,1H3,(H2,14,15,16)
InChIKeyGYPDKUZOTUFWKR-UHFFFAOYSA-N
MW236.17 g/mol
LogP2.60
Rot. Bonds1

About 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylurea

1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylurea (PubChem CID 47456942) has the molecular formula C9H8F4N2O and a molecular weight of 236.17 g/mol. Its IUPAC name is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylurea
PubChem CID47456942
Molecular FormulaC9H8F4N2O
Molecular Weight236.17 g/mol
Exact Mass236.06
IUPAC Name1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C9H8F4N2O/c1-14-8(16)15-5-2-3-7(10)6(4-5)9(11,12)13/h2-4H,1H3,(H2,14,15,16)
InChIKeyGYPDKUZOTUFWKR-UHFFFAOYSA-N
XLogP2.60
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.17
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 115575822
N-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 52774182
benzene;[4-fluoro-3-(trifluoromethyl)phenyl]carbamic acid
CID 174945939
methyl 2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoacetate
CID 112616812
2-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]acetamide
CID 61227663
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(3-hydroxypropyl)urea
CID 60597825
2,6-difluoro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]benzamide
CID 23276641
N-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 47081962
2-fluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methylbenzamide
CID 60615705
4-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide
CID 118641910
2,5-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]benzamide
CID 28560319
4-[4-fluoro-3-(trifluoromethyl)anilino]-N-methylbutanamide
CID 63891626

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylurea?
The IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylurea (CID 47456942) is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylurea.
What is the SMILES notation for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylurea?
The canonical SMILES for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylurea is CNC(=O)Nc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylurea?
The InChIKey is GYPDKUZOTUFWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F4N2O/c1-14-8(16)15-5-2-3-7(10)6(4-5)9(11,12)13/h2-4H,1H3,(H2,14,15,16).
What are the key properties of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylurea?
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylurea has a molecular weight of 236.17 g/mol, XLogP of 2.60, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylurea is sourced from PubChem (CID 47456942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).