1,3-difluoro-5-(4-pent-3-enylphenyl)-2-(2,2,2-trifluoroethoxy)benzene

C19H17F5O — CID 139764142

IUPAC1,3-difluoro-5-(4-pent-3-enylphenyl)-2-(2,2,2-trifluoroethoxy)benzene
SMILESCC=CCCc1ccc(-c2cc(F)c(OCC(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C19H17F5O/c1-2-3-4-5-13-6-8-14(9-7-13)15-10-16(20)18(17(21)11-15)25-12-19(22,23)24/h2-3,6-11H,4-5,12H2,1H3
InChIKeyONVBTUZTLQHLJA-UHFFFAOYSA-N
MW356.33 g/mol
LogP6.08
Rot. Bonds6

About 1,3-difluoro-5-(4-pent-3-enylphenyl)-2-(2,2,2-trifluoroethoxy)benzene

1,3-difluoro-5-(4-pent-3-enylphenyl)-2-(2,2,2-trifluoroethoxy)benzene (PubChem CID 139764142) has the molecular formula C19H17F5O and a molecular weight of 356.33 g/mol. Its IUPAC name is 1,3-difluoro-5-(4-pent-3-enylphenyl)-2-(2,2,2-trifluoroethoxy)benzene.

Molecular Properties

Compound Name1,3-difluoro-5-(4-pent-3-enylphenyl)-2-(2,2,2-trifluoroethoxy)benzene
PubChem CID139764142
Molecular FormulaC19H17F5O
Molecular Weight356.33 g/mol
Exact Mass356.12
IUPAC Name1,3-difluoro-5-(4-pent-3-enylphenyl)-2-(2,2,2-trifluoroethoxy)benzene
SMILESCC=CCCc1ccc(-c2cc(F)c(OCC(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C19H17F5O/c1-2-3-4-5-13-6-8-14(9-7-13)15-10-16(20)18(17(21)11-15)25-12-19(22,23)24/h2-3,6-11H,4-5,12H2,1H3
InChIKeyONVBTUZTLQHLJA-UHFFFAOYSA-N
XLogP6.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.33
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-(4-pent-3-enylphenyl)-2-(2,2,2-trifluoroethoxy)benzene?
The IUPAC name of 1,3-difluoro-5-(4-pent-3-enylphenyl)-2-(2,2,2-trifluoroethoxy)benzene (CID 139764142) is 1,3-difluoro-5-(4-pent-3-enylphenyl)-2-(2,2,2-trifluoroethoxy)benzene.
What is the SMILES notation for 1,3-difluoro-5-(4-pent-3-enylphenyl)-2-(2,2,2-trifluoroethoxy)benzene?
The canonical SMILES for 1,3-difluoro-5-(4-pent-3-enylphenyl)-2-(2,2,2-trifluoroethoxy)benzene is CC=CCCc1ccc(-c2cc(F)c(OCC(F)(F)F)c(F)c2)cc1.
What is the InChIKey of 1,3-difluoro-5-(4-pent-3-enylphenyl)-2-(2,2,2-trifluoroethoxy)benzene?
The InChIKey is ONVBTUZTLQHLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F5O/c1-2-3-4-5-13-6-8-14(9-7-13)15-10-16(20)18(17(21)11-15)25-12-19(22,23)24/h2-3,6-11H,4-5,12H2,1H3.
What are the key properties of 1,3-difluoro-5-(4-pent-3-enylphenyl)-2-(2,2,2-trifluoroethoxy)benzene?
1,3-difluoro-5-(4-pent-3-enylphenyl)-2-(2,2,2-trifluoroethoxy)benzene has a molecular weight of 356.33 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-(4-pent-3-enylphenyl)-2-(2,2,2-trifluoroethoxy)benzene is sourced from PubChem (CID 139764142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).