(E)-3-[3,4-bis(difluoromethoxy)-5-(trifluoromethyl)phenyl]prop-2-enoic acid;ethane

C14H13F7O4 — CID 144813034

IUPAC(E)-3-[3,4-bis(difluoromethoxy)-5-(trifluoromethyl)phenyl]prop-2-enoic acid;ethane
SMILESCC.O=C(O)/C=C/c1cc(OC(F)F)c(OC(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C12H7F7O4.C2H6/c13-10(14)22-7-4-5(1-2-8(20)21)3-6(12(17,18)19)9(7)23-11(15)16;1-2/h1-4,10-11H,(H,20,21);1-2H3/b2-1+;
InChIKeyJBFYLCUSXKGCFM-TYYBGVCCSA-N
MW378.24 g/mol
LogP5.03
Rot. Bonds6

About (E)-3-[3,4-bis(difluoromethoxy)-5-(trifluoromethyl)phenyl]prop-2-enoic acid;ethane

(E)-3-[3,4-bis(difluoromethoxy)-5-(trifluoromethyl)phenyl]prop-2-enoic acid;ethane (PubChem CID 144813034) has the molecular formula C14H13F7O4 and a molecular weight of 378.24 g/mol. Its IUPAC name is (E)-3-[3,4-bis(difluoromethoxy)-5-(trifluoromethyl)phenyl]prop-2-enoic acid;ethane.

Molecular Properties

Compound Name(E)-3-[3,4-bis(difluoromethoxy)-5-(trifluoromethyl)phenyl]prop-2-enoic acid;ethane
PubChem CID144813034
Molecular FormulaC14H13F7O4
Molecular Weight378.24 g/mol
Exact Mass378.07
IUPAC Name(E)-3-[3,4-bis(difluoromethoxy)-5-(trifluoromethyl)phenyl]prop-2-enoic acid;ethane
SMILESCC.O=C(O)/C=C/c1cc(OC(F)F)c(OC(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C12H7F7O4.C2H6/c13-10(14)22-7-4-5(1-2-8(20)21)3-6(12(17,18)19)9(7)23-11(15)16;1-2/h1-4,10-11H,(H,20,21);1-2H3/b2-1+;
InChIKeyJBFYLCUSXKGCFM-TYYBGVCCSA-N
XLogP5.03
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.24
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 63320807
(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 2341134
(E)-3-[4-bromo-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134623557
(E)-3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 86277682
3-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 76990592
(E)-3-[4-pentan-2-yloxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 107890438
(E)-3-[3-chloro-4-(2-methoxyphenyl)sulfanyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 10992750
(Z)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 92907805
(E)-3-[3-(difluoromethoxy)-5-fluoro-2-methylphenyl]prop-2-enoic acid
CID 171026328
(E)-3-[4-(difluoromethoxy)-3-propanoylphenyl]prop-2-enoic acid
CID 118817522
3-[4-[(E)-2-carboxyethenyl]-2-(difluoromethoxy)phenyl]propanoic acid
CID 118823723
(E)-3-[4-iodo-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134650053

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,4-bis(difluoromethoxy)-5-(trifluoromethyl)phenyl]prop-2-enoic acid;ethane?
The IUPAC name of (E)-3-[3,4-bis(difluoromethoxy)-5-(trifluoromethyl)phenyl]prop-2-enoic acid;ethane (CID 144813034) is (E)-3-[3,4-bis(difluoromethoxy)-5-(trifluoromethyl)phenyl]prop-2-enoic acid;ethane.
What is the SMILES notation for (E)-3-[3,4-bis(difluoromethoxy)-5-(trifluoromethyl)phenyl]prop-2-enoic acid;ethane?
The canonical SMILES for (E)-3-[3,4-bis(difluoromethoxy)-5-(trifluoromethyl)phenyl]prop-2-enoic acid;ethane is CC.O=C(O)/C=C/c1cc(OC(F)F)c(OC(F)F)c(C(F)(F)F)c1.
What is the InChIKey of (E)-3-[3,4-bis(difluoromethoxy)-5-(trifluoromethyl)phenyl]prop-2-enoic acid;ethane?
The InChIKey is JBFYLCUSXKGCFM-TYYBGVCCSA-N. The full InChI is InChI=1S/C12H7F7O4.C2H6/c13-10(14)22-7-4-5(1-2-8(20)21)3-6(12(17,18)19)9(7)23-11(15)16;1-2/h1-4,10-11H,(H,20,21);1-2H3/b2-1+;.
What are the key properties of (E)-3-[3,4-bis(difluoromethoxy)-5-(trifluoromethyl)phenyl]prop-2-enoic acid;ethane?
(E)-3-[3,4-bis(difluoromethoxy)-5-(trifluoromethyl)phenyl]prop-2-enoic acid;ethane has a molecular weight of 378.24 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,4-bis(difluoromethoxy)-5-(trifluoromethyl)phenyl]prop-2-enoic acid;ethane is sourced from PubChem (CID 144813034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).