methyl (E)-2,2-bis(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pent-4-enoate

C15H11F9O2 — CID 102104830

IUPACmethyl (E)-2,2-bis(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pent-4-enoate
SMILESCOC(=O)C(C/C=C/c1ccc(C(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H11F9O2/c1-26-11(25)12(14(19,20)21,15(22,23)24)8-2-3-9-4-6-10(7-5-9)13(16,17)18/h2-7H,8H2,1H3/b3-2+
InChIKeyXPWKUIPQXKEBCI-NSCUHMNNSA-N
MW394.23 g/mol
LogP5.39
Rot. Bonds4

About methyl (E)-2,2-bis(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pent-4-enoate

methyl (E)-2,2-bis(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pent-4-enoate (PubChem CID 102104830) has the molecular formula C15H11F9O2 and a molecular weight of 394.23 g/mol. Its IUPAC name is methyl (E)-2,2-bis(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pent-4-enoate.

Molecular Properties

Compound Namemethyl (E)-2,2-bis(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pent-4-enoate
PubChem CID102104830
Molecular FormulaC15H11F9O2
Molecular Weight394.23 g/mol
Exact Mass394.06
IUPAC Namemethyl (E)-2,2-bis(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pent-4-enoate
SMILESCOC(=O)C(C/C=C/c1ccc(C(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H11F9O2/c1-26-11(25)12(14(19,20)21,15(22,23)24)8-2-3-9-4-6-10(7-5-9)13(16,17)18/h2-7H,8H2,1H3/b3-2+
InChIKeyXPWKUIPQXKEBCI-NSCUHMNNSA-N
XLogP5.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.23
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (E)-5-anthracen-9-yl-2,2-bis(trifluoromethyl)pent-4-enoate
CID 102104833
[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl] acetate
CID 91998712
diethyl 2-prop-2-ynyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate
CID 11315053
(E)-1-methoxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one
CID 102459636
[4-[(E)-4,4,4-trifluorobut-1-enyl]phenyl] acetate
CID 125476360
dimethyl 2-[(E)-3-(4-methoxy-3,5-dimethylphenyl)prop-2-enyl]-2-(trifluoromethyl)propanedioate
CID 102224738
(3,5-dimethoxyphenyl) 3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 4831886
1-(trifluoromethyl)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzene
CID 11758889
ethyl (E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enoate
CID 46217691
methyl (E)-2-(4-methoxyanilino)-5-phenyl-2-(trifluoromethyl)pent-4-enoate
CID 11639482
methyl 2-oxo-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]naphthalene-1-carboxylate
CID 102130653
methyl 2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 146594151

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2,2-bis(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pent-4-enoate?
The IUPAC name of methyl (E)-2,2-bis(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pent-4-enoate (CID 102104830) is methyl (E)-2,2-bis(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pent-4-enoate.
What is the SMILES notation for methyl (E)-2,2-bis(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pent-4-enoate?
The canonical SMILES for methyl (E)-2,2-bis(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pent-4-enoate is COC(=O)C(C/C=C/c1ccc(C(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of methyl (E)-2,2-bis(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pent-4-enoate?
The InChIKey is XPWKUIPQXKEBCI-NSCUHMNNSA-N. The full InChI is InChI=1S/C15H11F9O2/c1-26-11(25)12(14(19,20)21,15(22,23)24)8-2-3-9-4-6-10(7-5-9)13(16,17)18/h2-7H,8H2,1H3/b3-2+.
What are the key properties of methyl (E)-2,2-bis(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pent-4-enoate?
methyl (E)-2,2-bis(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pent-4-enoate has a molecular weight of 394.23 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2,2-bis(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pent-4-enoate is sourced from PubChem (CID 102104830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).