1-methyl-3-(1,2,2-trifluoroethyl)benzene

C9H9F3 — CID 147922323

IUPAC1-methyl-3-(1,2,2-trifluoroethyl)benzene
SMILESCc1cccc(C(F)C(F)F)c1
InChIInChI=1S/C9H9F3/c1-6-3-2-4-7(5-6)8(10)9(11)12/h2-5,8-9H,1H3
InChIKeyIIGVYDSVKKUNPT-UHFFFAOYSA-N
MW174.16 g/mol
LogP3.27
Rot. Bonds2

About 1-methyl-3-(1,2,2-trifluoroethyl)benzene

1-methyl-3-(1,2,2-trifluoroethyl)benzene (PubChem CID 147922323) has the molecular formula C9H9F3 and a molecular weight of 174.16 g/mol. Its IUPAC name is 1-methyl-3-(1,2,2-trifluoroethyl)benzene.

Molecular Properties

Compound Name1-methyl-3-(1,2,2-trifluoroethyl)benzene
PubChem CID147922323
Molecular FormulaC9H9F3
Molecular Weight174.16 g/mol
Exact Mass174.07
IUPAC Name1-methyl-3-(1,2,2-trifluoroethyl)benzene
SMILESCc1cccc(C(F)C(F)F)c1
InChIInChI=1S/C9H9F3/c1-6-3-2-4-7(5-6)8(10)9(11)12/h2-5,8-9H,1H3
InChIKeyIIGVYDSVKKUNPT-UHFFFAOYSA-N
XLogP3.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-(difluoromethyl)-3-methylbenzene;ethane;1,3-xylene
CID 177243602
1-[fluoro(phenyl)methyl]-3-methylbenzene
CID 54364294
1-methyl-3-[1,2,2-tris(3-methylphenyl)ethyl]benzene
CID 117071538
ethane;1-methyl-3-propan-2-ylbenzene
CID 142020139
(1R)-2-methyl-1-(3-methylphenyl)propan-1-amine
CID 45072365
1-[fluoro-(3-methylphenyl)methyl]cyclopentan-1-amine
CID 105460948
hydrogen peroxide;bis(1-methyl-3-propan-2-ylbenzene)
CID 172708535
CID 142381961
CID 142381961
(3-methylphenyl)methanediamine;dihydrochloride
CID 67649251
benzene;ethane;1-methyl-3-propan-2-ylbenzene
CID 143383161
3,3,3-trifluoro-1-(3-methylphenyl)-2-(trifluoromethyl)propan-1-amine
CID 103311689
1-(3-methylphenyl)-2-propan-2-ylpropane-1,3-diamine
CID 116945810

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(1,2,2-trifluoroethyl)benzene?
The IUPAC name of 1-methyl-3-(1,2,2-trifluoroethyl)benzene (CID 147922323) is 1-methyl-3-(1,2,2-trifluoroethyl)benzene.
What is the SMILES notation for 1-methyl-3-(1,2,2-trifluoroethyl)benzene?
The canonical SMILES for 1-methyl-3-(1,2,2-trifluoroethyl)benzene is Cc1cccc(C(F)C(F)F)c1.
What is the InChIKey of 1-methyl-3-(1,2,2-trifluoroethyl)benzene?
The InChIKey is IIGVYDSVKKUNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3/c1-6-3-2-4-7(5-6)8(10)9(11)12/h2-5,8-9H,1H3.
What are the key properties of 1-methyl-3-(1,2,2-trifluoroethyl)benzene?
1-methyl-3-(1,2,2-trifluoroethyl)benzene has a molecular weight of 174.16 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(1,2,2-trifluoroethyl)benzene is sourced from PubChem (CID 147922323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).