4-methyl-2-(trifluoromethyl)benzenecarboximidate

C9H7F3NO- — CID 154300962

IUPAC4-methyl-2-(trifluoromethyl)benzenecarboximidate
SMILES[H]/N=C(\[O-])c1ccc(C)cc1C(F)(F)F
InChIInChI=1S/C9H8F3NO/c1-5-2-3-6(8(13)14)7(4-5)9(10,11)12/h2-4H,1H3,(H2,13,14)/p-1
InChIKeyCPRZFVYISWTZLT-UHFFFAOYSA-M
MW202.16 g/mol
LogP1.70
Rot. Bonds1

About 4-methyl-2-(trifluoromethyl)benzenecarboximidate

4-methyl-2-(trifluoromethyl)benzenecarboximidate (PubChem CID 154300962) has the molecular formula C9H7F3NO- and a molecular weight of 202.16 g/mol. Its IUPAC name is 4-methyl-2-(trifluoromethyl)benzenecarboximidate.

Molecular Properties

Compound Name4-methyl-2-(trifluoromethyl)benzenecarboximidate
PubChem CID154300962
Molecular FormulaC9H7F3NO-
Molecular Weight202.16 g/mol
Exact Mass202.05
IUPAC Name4-methyl-2-(trifluoromethyl)benzenecarboximidate
SMILES[H]/N=C(\[O-])c1ccc(C)cc1C(F)(F)F
InChIInChI=1S/C9H8F3NO/c1-5-2-3-6(8(13)14)7(4-5)9(10,11)12/h2-4H,1H3,(H2,13,14)/p-1
InChIKeyCPRZFVYISWTZLT-UHFFFAOYSA-M
XLogP1.70
TPSA46.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.16
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-(trifluoromethyl)benzoyl chloride
CID 2775606
4-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)benzenecarboximidamide
CID 43320980
[4-methyl-2-(trifluoromethyl)phenyl]methyl carbamimidothioate
CID 90322878
4-methyl-2-(trifluoromethyl)aniline
CID 2737710
4-(4-methylphenyl)-2-(trifluoromethyl)benzoic acid
CID 107333213
4-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)benzoic acid
CID 63515253
1-(fluoromethyl)-4-methyl-2-(trifluoromethyl)benzene
CID 91883597
4-methyl-1-[4-methyl-2-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)benzene
CID 54396173
4-methyl-2-phenyl-1-(trifluoromethyl)benzene
CID 46315075
5-[4-methyl-2-(trifluoromethyl)phenyl]hex-5-en-2-amine
CID 166775747
4-(methylamino)-2-(trifluoromethyl)benzenecarboximidamide
CID 62200669
4-methyl-2-sulfanylbenzenecarboximidamide
CID 142196477

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(trifluoromethyl)benzenecarboximidate?
The IUPAC name of 4-methyl-2-(trifluoromethyl)benzenecarboximidate (CID 154300962) is 4-methyl-2-(trifluoromethyl)benzenecarboximidate.
What is the SMILES notation for 4-methyl-2-(trifluoromethyl)benzenecarboximidate?
The canonical SMILES for 4-methyl-2-(trifluoromethyl)benzenecarboximidate is [H]/N=C(\[O-])c1ccc(C)cc1C(F)(F)F.
What is the InChIKey of 4-methyl-2-(trifluoromethyl)benzenecarboximidate?
The InChIKey is CPRZFVYISWTZLT-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8F3NO/c1-5-2-3-6(8(13)14)7(4-5)9(10,11)12/h2-4H,1H3,(H2,13,14)/p-1.
What are the key properties of 4-methyl-2-(trifluoromethyl)benzenecarboximidate?
4-methyl-2-(trifluoromethyl)benzenecarboximidate has a molecular weight of 202.16 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(trifluoromethyl)benzenecarboximidate is sourced from PubChem (CID 154300962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).