3,4,5-trifluoro-2-methylbenzamide

C8H6F3NO — CID 87559978

IUPAC3,4,5-trifluoro-2-methylbenzamide
SMILESCc1c(C(N)=O)cc(F)c(F)c1F
InChIInChI=1S/C8H6F3NO/c1-3-4(8(12)13)2-5(9)7(11)6(3)10/h2H,1H3,(H2,12,13)
InChIKeyRLSRWPBHLFMPLG-UHFFFAOYSA-N
MW189.14 g/mol
LogP1.51
Rot. Bonds1

About 3,4,5-trifluoro-2-methylbenzamide

3,4,5-trifluoro-2-methylbenzamide (PubChem CID 87559978) has the molecular formula C8H6F3NO and a molecular weight of 189.14 g/mol. Its IUPAC name is 3,4,5-trifluoro-2-methylbenzamide.

Molecular Properties

Compound Name3,4,5-trifluoro-2-methylbenzamide
PubChem CID87559978
Molecular FormulaC8H6F3NO
Molecular Weight189.14 g/mol
Exact Mass189.04
IUPAC Name3,4,5-trifluoro-2-methylbenzamide
SMILESCc1c(C(N)=O)cc(F)c(F)c1F
InChIInChI=1S/C8H6F3NO/c1-3-4(8(12)13)2-5(9)7(11)6(3)10/h2H,1H3,(H2,12,13)
InChIKeyRLSRWPBHLFMPLG-UHFFFAOYSA-N
XLogP1.51
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.14
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(3,4,5-trifluoro-2-methylphenyl)ethanone
CID 20552321
3-fluoro-2,4-dimethylbenzamide
CID 119006165
4-carbamoyl-3-fluoro-2-methylbenzoic acid
CID 165441853
5-fluoro-2,3-dimethylbenzamide
CID 118990937
2,5-difluoro-4-methyl-3-nitrobenzamide
CID 169268617
4-bromo-3-fluoro-5-methoxy-2-methylbenzamide
CID 87278963
2,4,5-trifluoro-3-methylbenzoyl fluoride
CID 88700444
ethyl 4-oxo-3-(3,4,5-trifluoro-2-methylphenyl)pent-2-enoate
CID 173250806
4-fluoro-2,5-dimethylbenzamide
CID 119025196
2,3,5-trifluorobenzene-1,4-dicarboxamide
CID 87161201
2,4,5-trifluoro-3-methylbenzoic acid
CID 11805514
4-bromo-5-fluoro-2-methylbenzamide
CID 121366312

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trifluoro-2-methylbenzamide?
The IUPAC name of 3,4,5-trifluoro-2-methylbenzamide (CID 87559978) is 3,4,5-trifluoro-2-methylbenzamide.
What is the SMILES notation for 3,4,5-trifluoro-2-methylbenzamide?
The canonical SMILES for 3,4,5-trifluoro-2-methylbenzamide is Cc1c(C(N)=O)cc(F)c(F)c1F.
What is the InChIKey of 3,4,5-trifluoro-2-methylbenzamide?
The InChIKey is RLSRWPBHLFMPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO/c1-3-4(8(12)13)2-5(9)7(11)6(3)10/h2H,1H3,(H2,12,13).
What are the key properties of 3,4,5-trifluoro-2-methylbenzamide?
3,4,5-trifluoro-2-methylbenzamide has a molecular weight of 189.14 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trifluoro-2-methylbenzamide is sourced from PubChem (CID 87559978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).