(4-fluorophenyl)methyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate

C12H9F7O2 — CID 71672754

IUPAC(4-fluorophenyl)methyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate
SMILESCC(C(=O)OCc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H9F7O2/c1-10(11(14,15)16,12(17,18)19)9(20)21-6-7-2-4-8(13)5-3-7/h2-5H,6H2,1H3
InChIKeyMZROQNLEJAIYEV-UHFFFAOYSA-N
MW318.19 g/mol
LogP4.00
Rot. Bonds3

About (4-fluorophenyl)methyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate

(4-fluorophenyl)methyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate (PubChem CID 71672754) has the molecular formula C12H9F7O2 and a molecular weight of 318.19 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate
PubChem CID71672754
Molecular FormulaC12H9F7O2
Molecular Weight318.19 g/mol
Exact Mass318.05
IUPAC Name(4-fluorophenyl)methyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate
SMILESCC(C(=O)OCc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H9F7O2/c1-10(11(14,15)16,12(17,18)19)9(20)21-6-7-2-4-8(13)5-3-7/h2-5H,6H2,1H3
InChIKeyMZROQNLEJAIYEV-UHFFFAOYSA-N
XLogP4.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 71672799
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(4-fluorophenyl)methyl N-aminocarbamate
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(4-fluorophenyl)methyl 2-(hydroxymethyl)-2-methyl-3-pentanoyloxypropanoate
CID 122222006
3-(4-fluorophenyl)-2-hydroxy-2-methylpropanamide
CID 114834276
(4-methoxyphenyl)methyl 2,2-difluoro-2-sulfanylacetate
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(4-fluorophenyl)methyl 2-amino-4-methylpentanoate
CID 112510164
(2-fluoro-2-methylpropyl) 4-fluorobenzoate
CID 146162315
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802
2-(4-fluorophenyl)ethyl 2,2,2-trifluoroacetate
CID 69117712
(4-chlorophenyl)methyl 2-chloro-2,2-difluoroacetate
CID 10354991

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate?
The IUPAC name of (4-fluorophenyl)methyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate (CID 71672754) is (4-fluorophenyl)methyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate.
What is the SMILES notation for (4-fluorophenyl)methyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate?
The canonical SMILES for (4-fluorophenyl)methyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate is CC(C(=O)OCc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (4-fluorophenyl)methyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate?
The InChIKey is MZROQNLEJAIYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F7O2/c1-10(11(14,15)16,12(17,18)19)9(20)21-6-7-2-4-8(13)5-3-7/h2-5H,6H2,1H3.
What are the key properties of (4-fluorophenyl)methyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate?
(4-fluorophenyl)methyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate has a molecular weight of 318.19 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 71672754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).