(4-chlorophenyl)methyl 2-(trifluoromethyl)oxirane-2-carboxylate

C11H8ClF3O3 — CID 91327408

IUPAC(4-chlorophenyl)methyl 2-(trifluoromethyl)oxirane-2-carboxylate
SMILESO=C(OCc1ccc(Cl)cc1)C1(C(F)(F)F)CO1
InChIInChI=1S/C11H8ClF3O3/c12-8-3-1-7(2-4-8)5-17-9(16)10(6-18-10)11(13,14)15/h1-4H,5-6H2
InChIKeySQERQWZZFBPSRD-UHFFFAOYSA-N
MW280.63 g/mol
LogP2.71
Rot. Bonds3

About (4-chlorophenyl)methyl 2-(trifluoromethyl)oxirane-2-carboxylate

(4-chlorophenyl)methyl 2-(trifluoromethyl)oxirane-2-carboxylate (PubChem CID 91327408) has the molecular formula C11H8ClF3O3 and a molecular weight of 280.63 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 2-(trifluoromethyl)oxirane-2-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 2-(trifluoromethyl)oxirane-2-carboxylate
PubChem CID91327408
Molecular FormulaC11H8ClF3O3
Molecular Weight280.63 g/mol
Exact Mass280.01
IUPAC Name(4-chlorophenyl)methyl 2-(trifluoromethyl)oxirane-2-carboxylate
SMILESO=C(OCc1ccc(Cl)cc1)C1(C(F)(F)F)CO1
InChIInChI=1S/C11H8ClF3O3/c12-8-3-1-7(2-4-8)5-17-9(16)10(6-18-10)11(13,14)15/h1-4H,5-6H2
InChIKeySQERQWZZFBPSRD-UHFFFAOYSA-N
XLogP2.71
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.63
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(4-chlorophenyl)methyl 2-chloro-2,2-difluoroacetate
CID 10354991
benzyl (2S)-2-(hydroxymethyl)oxirane-2-carboxylate
CID 130249482
(4-chlorophenyl)methyl 1-cyanocyclohexane-1-carboxylate
CID 60584159
(4-chlorophenyl)methyl 4-(trifluoromethyl)benzoate
CID 599354
bis[(4-chlorophenyl)methyl] but-2-enedioate
CID 54391638
(E)-3-[1-[(4-chlorophenyl)methoxycarbonyl]-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid
CID 23103370
(4-chlorophenyl)methyl 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate
CID 115442908
(4-chlorophenyl)methyl 2-naphthalen-1-ylacetate
CID 165364396
2-[(4-chlorophenyl)methoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 13384299
(4-chlorophenyl)methyl 1-amino-4-ethylcyclohexane-1-carboxylate
CID 65127092
benzyl (4S)-2,2,4-trimethyl-1,3-dioxolane-4-carboxylate
CID 67255511
(4-chlorophenyl)methyl 2-(4-aminophenyl)acetate
CID 61323404

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 2-(trifluoromethyl)oxirane-2-carboxylate?
The IUPAC name of (4-chlorophenyl)methyl 2-(trifluoromethyl)oxirane-2-carboxylate (CID 91327408) is (4-chlorophenyl)methyl 2-(trifluoromethyl)oxirane-2-carboxylate.
What is the SMILES notation for (4-chlorophenyl)methyl 2-(trifluoromethyl)oxirane-2-carboxylate?
The canonical SMILES for (4-chlorophenyl)methyl 2-(trifluoromethyl)oxirane-2-carboxylate is O=C(OCc1ccc(Cl)cc1)C1(C(F)(F)F)CO1.
What is the InChIKey of (4-chlorophenyl)methyl 2-(trifluoromethyl)oxirane-2-carboxylate?
The InChIKey is SQERQWZZFBPSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3O3/c12-8-3-1-7(2-4-8)5-17-9(16)10(6-18-10)11(13,14)15/h1-4H,5-6H2.
What are the key properties of (4-chlorophenyl)methyl 2-(trifluoromethyl)oxirane-2-carboxylate?
(4-chlorophenyl)methyl 2-(trifluoromethyl)oxirane-2-carboxylate has a molecular weight of 280.63 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 2-(trifluoromethyl)oxirane-2-carboxylate is sourced from PubChem (CID 91327408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).