(4-fluorophenyl)methyl 2,2-bis(trifluoromethyl)but-3-enoate

C13H9F7O2 — CID 71672799

IUPAC(4-fluorophenyl)methyl 2,2-bis(trifluoromethyl)but-3-enoate
SMILESC=CC(C(=O)OCc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H9F7O2/c1-2-11(12(15,16)17,13(18,19)20)10(21)22-7-8-3-5-9(14)6-4-8/h2-6H,1,7H2
InChIKeyRXWWKGHCUHTZLO-UHFFFAOYSA-N
MW330.20 g/mol
LogP4.17
Rot. Bonds4

About (4-fluorophenyl)methyl 2,2-bis(trifluoromethyl)but-3-enoate

(4-fluorophenyl)methyl 2,2-bis(trifluoromethyl)but-3-enoate (PubChem CID 71672799) has the molecular formula C13H9F7O2 and a molecular weight of 330.20 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 2,2-bis(trifluoromethyl)but-3-enoate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 2,2-bis(trifluoromethyl)but-3-enoate
PubChem CID71672799
Molecular FormulaC13H9F7O2
Molecular Weight330.20 g/mol
Exact Mass330.05
IUPAC Name(4-fluorophenyl)methyl 2,2-bis(trifluoromethyl)but-3-enoate
SMILESC=CC(C(=O)OCc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H9F7O2/c1-2-11(12(15,16)17,13(18,19)20)10(21)22-7-8-3-5-9(14)6-4-8/h2-6H,1,7H2
InChIKeyRXWWKGHCUHTZLO-UHFFFAOYSA-N
XLogP4.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-fluorophenyl)methyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate
CID 71672754
2-[[4-(ethenoxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 165046553
(4-fluorophenyl)methyl acetate
CID 14793785
(4-fluorophenyl)methyl N-aminocarbamate
CID 131187793
(4-fluorophenyl)methyl (2R)-2-aminopropanoate
CID 94254370
2-[(4-fluorophenyl)methoxy]pent-4-enamide
CID 90939043
2-(4-fluorophenyl)ethyl 2,2,2-trifluoroacetate
CID 69117712
(4-chlorophenyl)methyl 2-chloro-2,2-difluoroacetate
CID 10354991
2-(4-fluorophenyl)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91711360
1-(4-fluorophenyl)pent-4-en-2-one
CID 61380162
methyl 2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-enoate
CID 14561229
(4-ethenylphenyl)methyl 2,3,3-trimethyl-2-propan-2-ylbutanoate
CID 89207567

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 2,2-bis(trifluoromethyl)but-3-enoate?
The IUPAC name of (4-fluorophenyl)methyl 2,2-bis(trifluoromethyl)but-3-enoate (CID 71672799) is (4-fluorophenyl)methyl 2,2-bis(trifluoromethyl)but-3-enoate.
What is the SMILES notation for (4-fluorophenyl)methyl 2,2-bis(trifluoromethyl)but-3-enoate?
The canonical SMILES for (4-fluorophenyl)methyl 2,2-bis(trifluoromethyl)but-3-enoate is C=CC(C(=O)OCc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (4-fluorophenyl)methyl 2,2-bis(trifluoromethyl)but-3-enoate?
The InChIKey is RXWWKGHCUHTZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F7O2/c1-2-11(12(15,16)17,13(18,19)20)10(21)22-7-8-3-5-9(14)6-4-8/h2-6H,1,7H2.
What are the key properties of (4-fluorophenyl)methyl 2,2-bis(trifluoromethyl)but-3-enoate?
(4-fluorophenyl)methyl 2,2-bis(trifluoromethyl)but-3-enoate has a molecular weight of 330.20 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 2,2-bis(trifluoromethyl)but-3-enoate is sourced from PubChem (CID 71672799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).