(2-chloro-5-methylphenyl) 2,2,2-trifluoroacetate

C9H6ClF3O2 — CID 91697466

IUPAC(2-chloro-5-methylphenyl) 2,2,2-trifluoroacetate
SMILESCc1ccc(Cl)c(OC(=O)C(F)(F)F)c1
InChIInChI=1S/C9H6ClF3O2/c1-5-2-3-6(10)7(4-5)15-8(14)9(11,12)13/h2-4H,1H3
InChIKeyMIXZOJPANKWORM-UHFFFAOYSA-N
MW238.59 g/mol
LogP3.12
Rot. Bonds1

About (2-chloro-5-methylphenyl) 2,2,2-trifluoroacetate

(2-chloro-5-methylphenyl) 2,2,2-trifluoroacetate (PubChem CID 91697466) has the molecular formula C9H6ClF3O2 and a molecular weight of 238.59 g/mol. Its IUPAC name is (2-chloro-5-methylphenyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2-chloro-5-methylphenyl) 2,2,2-trifluoroacetate
PubChem CID91697466
Molecular FormulaC9H6ClF3O2
Molecular Weight238.59 g/mol
Exact Mass238.00
IUPAC Name(2-chloro-5-methylphenyl) 2,2,2-trifluoroacetate
SMILESCc1ccc(Cl)c(OC(=O)C(F)(F)F)c1
InChIInChI=1S/C9H6ClF3O2/c1-5-2-3-6(10)7(4-5)15-8(14)9(11,12)13/h2-4H,1H3
InChIKeyMIXZOJPANKWORM-UHFFFAOYSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.59
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-5-methylphenyl) trifluoromethanesulfonate
CID 130054801
bis(2-chloro-5-methylphenyl) hexanedioate
CID 91704940
[2,5-dimethyl-4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate
CID 2752900
4-O-(2-chloro-5-methylphenyl) 1-O-methyl butanedioate
CID 94271897
(2-chloro-5-methylphenyl) pentanoate
CID 78780315
1-O-(2-chloro-5-methylphenyl) 3-O-octyl 2,2-diethylpropanedioate
CID 91706029
(2-chloro-5-methylphenyl) hydrogen sulfite
CID 174462523
(2-chloro-5-methylphenyl) 3-cyanopropanoate
CID 82114838
6-O-(2-chloro-5-methylphenyl) 1-O-ethyl hexanedioate
CID 91704853
5-O-(2-chloro-5-methylphenyl) 1-O-(2-fluorophenyl) pentanedioate
CID 91692766
N-[2-(2-chloro-5-methylphenoxy)ethyl]-4-(trifluoromethyl)benzamide
CID 113102845
2-chloro-1-(2-chloro-5-methylphenyl)-2,2-difluoroethanone
CID 130136780

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-methylphenyl) 2,2,2-trifluoroacetate?
The IUPAC name of (2-chloro-5-methylphenyl) 2,2,2-trifluoroacetate (CID 91697466) is (2-chloro-5-methylphenyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (2-chloro-5-methylphenyl) 2,2,2-trifluoroacetate?
The canonical SMILES for (2-chloro-5-methylphenyl) 2,2,2-trifluoroacetate is Cc1ccc(Cl)c(OC(=O)C(F)(F)F)c1.
What is the InChIKey of (2-chloro-5-methylphenyl) 2,2,2-trifluoroacetate?
The InChIKey is MIXZOJPANKWORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3O2/c1-5-2-3-6(10)7(4-5)15-8(14)9(11,12)13/h2-4H,1H3.
What are the key properties of (2-chloro-5-methylphenyl) 2,2,2-trifluoroacetate?
(2-chloro-5-methylphenyl) 2,2,2-trifluoroacetate has a molecular weight of 238.59 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-methylphenyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 91697466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).