1-fluoro-3-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]-5-(1,1,2,2-tetrafluoroethyl)benzene

C19H13F9 — CID 143472724

IUPAC1-fluoro-3-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]-5-(1,1,2,2-tetrafluoroethyl)benzene
SMILESC=CC[C@@H](c1cc(F)cc(C(F)(F)C(F)F)c1)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C19H13F9/c1-2-3-14(10-4-5-16(21)15(8-10)19(26,27)28)11-6-12(9-13(20)7-11)18(24,25)17(22)23/h2,4-9,14,17H,1,3H2/t14-/m1/s1
InChIKeyLCIRTWYBHFNDMK-CQSZACIVSA-N
MW412.30 g/mol
LogP7.05
Rot. Bonds6

About 1-fluoro-3-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]-5-(1,1,2,2-tetrafluoroethyl)benzene

1-fluoro-3-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]-5-(1,1,2,2-tetrafluoroethyl)benzene (PubChem CID 143472724) has the molecular formula C19H13F9 and a molecular weight of 412.30 g/mol. Its IUPAC name is 1-fluoro-3-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]-5-(1,1,2,2-tetrafluoroethyl)benzene.

Molecular Properties

Compound Name1-fluoro-3-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]-5-(1,1,2,2-tetrafluoroethyl)benzene
PubChem CID143472724
Molecular FormulaC19H13F9
Molecular Weight412.30 g/mol
Exact Mass412.09
IUPAC Name1-fluoro-3-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]-5-(1,1,2,2-tetrafluoroethyl)benzene
SMILESC=CC[C@@H](c1cc(F)cc(C(F)(F)C(F)F)c1)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C19H13F9/c1-2-3-14(10-4-5-16(21)15(8-10)19(26,27)28)11-6-12(9-13(20)7-11)18(24,25)17(22)23/h2,4-9,14,17H,1,3H2/t14-/m1/s1
InChIKeyLCIRTWYBHFNDMK-CQSZACIVSA-N
XLogP7.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.30
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]-5-(1,1,2,2-tetrafluoroethyl)benzene?
The IUPAC name of 1-fluoro-3-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]-5-(1,1,2,2-tetrafluoroethyl)benzene (CID 143472724) is 1-fluoro-3-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]-5-(1,1,2,2-tetrafluoroethyl)benzene.
What is the SMILES notation for 1-fluoro-3-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]-5-(1,1,2,2-tetrafluoroethyl)benzene?
The canonical SMILES for 1-fluoro-3-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]-5-(1,1,2,2-tetrafluoroethyl)benzene is C=CC[C@@H](c1cc(F)cc(C(F)(F)C(F)F)c1)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 1-fluoro-3-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]-5-(1,1,2,2-tetrafluoroethyl)benzene?
The InChIKey is LCIRTWYBHFNDMK-CQSZACIVSA-N. The full InChI is InChI=1S/C19H13F9/c1-2-3-14(10-4-5-16(21)15(8-10)19(26,27)28)11-6-12(9-13(20)7-11)18(24,25)17(22)23/h2,4-9,14,17H,1,3H2/t14-/m1/s1.
What are the key properties of 1-fluoro-3-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]-5-(1,1,2,2-tetrafluoroethyl)benzene?
1-fluoro-3-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]-5-(1,1,2,2-tetrafluoroethyl)benzene has a molecular weight of 412.30 g/mol, XLogP of 7.05, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]-5-(1,1,2,2-tetrafluoroethyl)benzene is sourced from PubChem (CID 143472724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).