(2-methylphenyl)methyl 2,2,2-trifluoroacetate

C10H9F3O2 — CID 2753147

IUPAC(2-methylphenyl)methyl 2,2,2-trifluoroacetate
SMILESCc1ccccc1COC(=O)C(F)(F)F
InChIInChI=1S/C10H9F3O2/c1-7-4-2-3-5-8(7)6-15-9(14)10(11,12)13/h2-5H,6H2,1H3
InChIKeyPPDNMMCMKYSNPB-UHFFFAOYSA-N
MW218.17 g/mol
LogP2.60
Rot. Bonds2

About (2-methylphenyl)methyl 2,2,2-trifluoroacetate

(2-methylphenyl)methyl 2,2,2-trifluoroacetate (PubChem CID 2753147) has the molecular formula C10H9F3O2 and a molecular weight of 218.17 g/mol. Its IUPAC name is (2-methylphenyl)methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2-methylphenyl)methyl 2,2,2-trifluoroacetate
PubChem CID2753147
Molecular FormulaC10H9F3O2
Molecular Weight218.17 g/mol
Exact Mass218.06
IUPAC Name(2-methylphenyl)methyl 2,2,2-trifluoroacetate
SMILESCc1ccccc1COC(=O)C(F)(F)F
InChIInChI=1S/C10H9F3O2/c1-7-4-2-3-5-8(7)6-15-9(14)10(11,12)13/h2-5H,6H2,1H3
InChIKeyPPDNMMCMKYSNPB-UHFFFAOYSA-N
XLogP2.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.17
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2,4,5-trimethylphenyl)methyl 2,2,2-trifluoroacetate
CID 121010007
ethane;(2-methylphenyl)methyl acetate
CID 143177732
(4-methyl-1-benzothiophen-3-yl)methyl 2,2,2-trifluoroacetate
CID 11208073
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802
bis[(2-methylphenyl)methyl] pentanedioate
CID 91703351
(2-methylphenyl)methyl prop-2-ynoate
CID 175312012
(2-methylphenyl)methyl N,N-diethylcarbamate
CID 127519687
[2-(trifluoromethyl)phenyl]methyl 2,2-dimethylpropanoate
CID 102335909
(2-methylphenyl)methyl 2-amino-4-methylpentanoate
CID 112510029
1-amino-3-[(2-methylphenyl)methoxyamino]urea
CID 146404170
(2-methylphenyl)methyl 2-amino-6-methylbenzoate
CID 61321743
(2-methylphenyl)methyl N-[(2-phenylacetyl)amino]carbamate
CID 5141058

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)methyl 2,2,2-trifluoroacetate?
The IUPAC name of (2-methylphenyl)methyl 2,2,2-trifluoroacetate (CID 2753147) is (2-methylphenyl)methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for (2-methylphenyl)methyl 2,2,2-trifluoroacetate?
The canonical SMILES for (2-methylphenyl)methyl 2,2,2-trifluoroacetate is Cc1ccccc1COC(=O)C(F)(F)F.
What is the InChIKey of (2-methylphenyl)methyl 2,2,2-trifluoroacetate?
The InChIKey is PPDNMMCMKYSNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O2/c1-7-4-2-3-5-8(7)6-15-9(14)10(11,12)13/h2-5H,6H2,1H3.
What are the key properties of (2-methylphenyl)methyl 2,2,2-trifluoroacetate?
(2-methylphenyl)methyl 2,2,2-trifluoroacetate has a molecular weight of 218.17 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 2753147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).