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

C15H12F4N2O — CID 97161924

IUPAC1-(2-fluoro-3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESCc1cccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)c1F
InChIInChI=1S/C15H12F4N2O/c1-9-3-2-4-12(13(9)16)21-14(22)20-11-7-5-10(6-8-11)15(17,18)19/h2-8H,1H3,(H2,20,21,22)
InChIKeyVCFRMUFLZNNNML-UHFFFAOYSA-N
MW312.27 g/mol
LogP4.80
Rot. Bonds2

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

1-(2-fluoro-3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 97161924) has the molecular formula C15H12F4N2O and a molecular weight of 312.27 g/mol. Its IUPAC name is 1-(2-fluoro-3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(2-fluoro-3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID97161924
Molecular FormulaC15H12F4N2O
Molecular Weight312.27 g/mol
Exact Mass312.09
IUPAC Name1-(2-fluoro-3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESCc1cccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)c1F
InChIInChI=1S/C15H12F4N2O/c1-9-3-2-4-12(13(9)16)21-14(22)20-11-7-5-10(6-8-11)15(17,18)19/h2-8H,1H3,(H2,20,21,22)
InChIKeyVCFRMUFLZNNNML-UHFFFAOYSA-N
XLogP4.80
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-aminophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 61315174
1-(4-tert-butylphenyl)-3-(2-methylphenyl)urea
CID 58646099
1-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 98000588
1-(3-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 727768
1-(2-fluoro-3-methylphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 114254796
1-(2-ethynylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 135073242
2-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzenesulfonic acid
CID 155294955
1-(2-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 108896183
1-(5-methylnaphthalen-1-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 170254167
1-(2,5-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000610
1-(2-phenylsulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 108896212
1-pyren-1-yl-3-[4-(trifluoromethyl)phenyl]urea
CID 101497992

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(2-fluoro-3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]urea (CID 97161924) is 1-(2-fluoro-3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(2-fluoro-3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(2-fluoro-3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]urea is Cc1cccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)c1F.
What is the InChIKey of 1-(2-fluoro-3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is VCFRMUFLZNNNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4N2O/c1-9-3-2-4-12(13(9)16)21-14(22)20-11-7-5-10(6-8-11)15(17,18)19/h2-8H,1H3,(H2,20,21,22).
What are the key properties of 1-(2-fluoro-3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]urea?
1-(2-fluoro-3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 312.27 g/mol, XLogP of 4.80, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 97161924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).