4-[(E)-1,2-difluoropent-1-enyl]-2-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene

C20H14F6O — CID 22991455

IUPAC4-[(E)-1,2-difluoropent-1-enyl]-2-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
SMILESCCC/C(F)=C(\F)c1ccc(C#Cc2ccc(OC(F)(F)F)cc2)c(F)c1
InChIInChI=1S/C20H14F6O/c1-2-3-17(21)19(23)15-9-8-14(18(22)12-15)7-4-13-5-10-16(11-6-13)27-20(24,25)26/h5-6,8-12H,2-3H2,1H3/b19-17+
InChIKeyNOKNSMYFQMRWMU-HTXNQAPBSA-N
MW384.32 g/mol
LogP6.53
Rot. Bonds4

About 4-[(E)-1,2-difluoropent-1-enyl]-2-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene

4-[(E)-1,2-difluoropent-1-enyl]-2-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene (PubChem CID 22991455) has the molecular formula C20H14F6O and a molecular weight of 384.32 g/mol. Its IUPAC name is 4-[(E)-1,2-difluoropent-1-enyl]-2-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name4-[(E)-1,2-difluoropent-1-enyl]-2-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
PubChem CID22991455
Molecular FormulaC20H14F6O
Molecular Weight384.32 g/mol
Exact Mass384.09
IUPAC Name4-[(E)-1,2-difluoropent-1-enyl]-2-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
SMILESCCC/C(F)=C(\F)c1ccc(C#Cc2ccc(OC(F)(F)F)cc2)c(F)c1
InChIInChI=1S/C20H14F6O/c1-2-3-17(21)19(23)15-9-8-14(18(22)12-15)7-4-13-5-10-16(11-6-13)27-20(24,25)26/h5-6,8-12H,2-3H2,1H3/b19-17+
InChIKeyNOKNSMYFQMRWMU-HTXNQAPBSA-N
XLogP6.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.32
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-1,2-difluoropent-1-enyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 22991314
5-[4-[[4-(1,2-difluoropent-1-enyl)phenyl]-difluoromethoxy]phenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 123528854
1-fluoro-6-[2-(4-propylphenyl)ethynyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene
CID 139850671
6-fluoro-3-propyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2-dihydronaphthalene
CID 139961380
[4-[2-(4-butoxyphenyl)ethynyl]phenyl] 4-(trifluoromethoxy)benzoate
CID 102146426
7-fluoro-2-propyl-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139853557
2-fluoro-4-(trifluoromethoxy)benzonitrile
CID 66523443
1-fluoro-6-(4-pentylphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene
CID 139851535
1-fluoro-6-[2-(4-hexylphenyl)ethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene
CID 139851030
[2-fluoro-4-[2-[2-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]-6-methylphenyl] thiocyanate
CID 155260923
3-[3,5-difluoro-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]prop-2-ynenitrile
CID 176750994
3-[4-(trifluoromethoxy)phenyl]prop-2-ynenitrile
CID 116791032

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1,2-difluoropent-1-enyl]-2-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene?
The IUPAC name of 4-[(E)-1,2-difluoropent-1-enyl]-2-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene (CID 22991455) is 4-[(E)-1,2-difluoropent-1-enyl]-2-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene.
What is the SMILES notation for 4-[(E)-1,2-difluoropent-1-enyl]-2-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene?
The canonical SMILES for 4-[(E)-1,2-difluoropent-1-enyl]-2-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene is CCC/C(F)=C(\F)c1ccc(C#Cc2ccc(OC(F)(F)F)cc2)c(F)c1.
What is the InChIKey of 4-[(E)-1,2-difluoropent-1-enyl]-2-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene?
The InChIKey is NOKNSMYFQMRWMU-HTXNQAPBSA-N. The full InChI is InChI=1S/C20H14F6O/c1-2-3-17(21)19(23)15-9-8-14(18(22)12-15)7-4-13-5-10-16(11-6-13)27-20(24,25)26/h5-6,8-12H,2-3H2,1H3/b19-17+.
What are the key properties of 4-[(E)-1,2-difluoropent-1-enyl]-2-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene?
4-[(E)-1,2-difluoropent-1-enyl]-2-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene has a molecular weight of 384.32 g/mol, XLogP of 6.53, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1,2-difluoropent-1-enyl]-2-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene is sourced from PubChem (CID 22991455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).