1-methyl-3-[4-(2,2,2-trifluoroacetyl)phenyl]urea

C10H9F3N2O2 — CID 595397

IUPAC1-methyl-3-[4-(2,2,2-trifluoroacetyl)phenyl]urea
SMILESCNC(=O)Nc1ccc(C(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H9F3N2O2/c1-14-9(17)15-7-4-2-6(3-5-7)8(16)10(11,12)13/h2-5H,1H3,(H2,14,15,17)
InChIKeyALKSWQNAKMWAQY-UHFFFAOYSA-N
MW246.19 g/mol
LogP2.18
Rot. Bonds2

About 1-methyl-3-[4-(2,2,2-trifluoroacetyl)phenyl]urea

1-methyl-3-[4-(2,2,2-trifluoroacetyl)phenyl]urea (PubChem CID 595397) has the molecular formula C10H9F3N2O2 and a molecular weight of 246.19 g/mol. Its IUPAC name is 1-methyl-3-[4-(2,2,2-trifluoroacetyl)phenyl]urea.

Molecular Properties

Compound Name1-methyl-3-[4-(2,2,2-trifluoroacetyl)phenyl]urea
PubChem CID595397
Molecular FormulaC10H9F3N2O2
Molecular Weight246.19 g/mol
Exact Mass246.06
IUPAC Name1-methyl-3-[4-(2,2,2-trifluoroacetyl)phenyl]urea
SMILESCNC(=O)Nc1ccc(C(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H9F3N2O2/c1-14-9(17)15-7-4-2-6(3-5-7)8(16)10(11,12)13/h2-5H,1H3,(H2,14,15,17)
InChIKeyALKSWQNAKMWAQY-UHFFFAOYSA-N
XLogP2.18
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.19
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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1-methyl-3-(4-methylphenyl)urea;molecular hydrogen
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1-[4-(2,2-dimethylpropylamino)phenyl]-3-methylurea
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1-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
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1-(4-ethylphenyl)-3-methylurea
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1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylurea
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1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-methylurea
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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-(2,2,2-trifluoroacetyl)phenyl]urea?
The IUPAC name of 1-methyl-3-[4-(2,2,2-trifluoroacetyl)phenyl]urea (CID 595397) is 1-methyl-3-[4-(2,2,2-trifluoroacetyl)phenyl]urea.
What is the SMILES notation for 1-methyl-3-[4-(2,2,2-trifluoroacetyl)phenyl]urea?
The canonical SMILES for 1-methyl-3-[4-(2,2,2-trifluoroacetyl)phenyl]urea is CNC(=O)Nc1ccc(C(=O)C(F)(F)F)cc1.
What is the InChIKey of 1-methyl-3-[4-(2,2,2-trifluoroacetyl)phenyl]urea?
The InChIKey is ALKSWQNAKMWAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O2/c1-14-9(17)15-7-4-2-6(3-5-7)8(16)10(11,12)13/h2-5H,1H3,(H2,14,15,17).
What are the key properties of 1-methyl-3-[4-(2,2,2-trifluoroacetyl)phenyl]urea?
1-methyl-3-[4-(2,2,2-trifluoroacetyl)phenyl]urea has a molecular weight of 246.19 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-(2,2,2-trifluoroacetyl)phenyl]urea is sourced from PubChem (CID 595397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).