(4-chloro-3-fluorophenyl)methyl 2,2,2-trifluoroacetate

C9H5ClF4O2 — CID 71290352

IUPAC(4-chloro-3-fluorophenyl)methyl 2,2,2-trifluoroacetate
SMILESO=C(OCc1ccc(Cl)c(F)c1)C(F)(F)F
InChIInChI=1S/C9H5ClF4O2/c10-6-2-1-5(3-7(6)11)4-16-8(15)9(12,13)14/h1-3H,4H2
InChIKeyBMNQTEJBUJTRMD-UHFFFAOYSA-N
MW256.58 g/mol
LogP3.08
Rot. Bonds2

About (4-chloro-3-fluorophenyl)methyl 2,2,2-trifluoroacetate

(4-chloro-3-fluorophenyl)methyl 2,2,2-trifluoroacetate (PubChem CID 71290352) has the molecular formula C9H5ClF4O2 and a molecular weight of 256.58 g/mol. Its IUPAC name is (4-chloro-3-fluorophenyl)methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(4-chloro-3-fluorophenyl)methyl 2,2,2-trifluoroacetate
PubChem CID71290352
Molecular FormulaC9H5ClF4O2
Molecular Weight256.58 g/mol
Exact Mass255.99
IUPAC Name(4-chloro-3-fluorophenyl)methyl 2,2,2-trifluoroacetate
SMILESO=C(OCc1ccc(Cl)c(F)c1)C(F)(F)F
InChIInChI=1S/C9H5ClF4O2/c10-6-2-1-5(3-7(6)11)4-16-8(15)9(12,13)14/h1-3H,4H2
InChIKeyBMNQTEJBUJTRMD-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.58
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Benzenemethanol, 4-chloro-, 1-acetate
CID 79407
Ethyl 4-chloro-2-fluorobenzoate
CID 2782781
Benzoic acid, 4-chloro-3-fluoro-, ethyl ester
CID 25067389
Benzyl 2,2,2-trifluoroacetate
CID 561775
Benzyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate
CID 131853254
(2,4-Dichlorophenyl)methyl acetate
CID 225826
[(1R)-1-(4-chlorophenyl)propyl] acetate
CID 11206641
[(1R)-1-(3-chlorophenyl)propyl] acetate
CID 44128246
1-(4-Chlorophenyl)ethyl acetate
CID 303068
2-[(4-Chlorophenyl)methoxy]acetic acid
CID 352006
(E)-4-[(4-chlorophenyl)methoxy]-4-oxobut-2-enoic acid
CID 54581659
Trifluoroacetic acid, 4-chlorobenzyl ester
CID 580613

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-fluorophenyl)methyl 2,2,2-trifluoroacetate?
The IUPAC name of (4-chloro-3-fluorophenyl)methyl 2,2,2-trifluoroacetate (CID 71290352) is (4-chloro-3-fluorophenyl)methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for (4-chloro-3-fluorophenyl)methyl 2,2,2-trifluoroacetate?
The canonical SMILES for (4-chloro-3-fluorophenyl)methyl 2,2,2-trifluoroacetate is O=C(OCc1ccc(Cl)c(F)c1)C(F)(F)F.
What is the InChIKey of (4-chloro-3-fluorophenyl)methyl 2,2,2-trifluoroacetate?
The InChIKey is BMNQTEJBUJTRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF4O2/c10-6-2-1-5(3-7(6)11)4-16-8(15)9(12,13)14/h1-3H,4H2.
What are the key properties of (4-chloro-3-fluorophenyl)methyl 2,2,2-trifluoroacetate?
(4-chloro-3-fluorophenyl)methyl 2,2,2-trifluoroacetate has a molecular weight of 256.58 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-fluorophenyl)methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 71290352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).