1,3-difluoro-5-[4-[2-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]ethynyl]phenyl]-2-isothiocyanatobenzene

C24H14F3NS — CID 171752426

IUPAC1,3-difluoro-5-[4-[2-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]ethynyl]phenyl]-2-isothiocyanatobenzene
SMILESC/C=C/c1ccc(C#Cc2ccc(-c3cc(F)c(N=C=S)c(F)c3)cc2)c(F)c1
InChIInChI=1S/C24H14F3NS/c1-2-3-17-7-11-19(21(25)12-17)10-6-16-4-8-18(9-5-16)20-13-22(26)24(28-15-29)23(27)14-20/h2-5,7-9,11-14H,1H3/b3-2+
InChIKeyOTCBUWOTDFVYPO-NSCUHMNNSA-N
MW405.44 g/mol
LogP6.94
Rot. Bonds3

About 1,3-difluoro-5-[4-[2-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]ethynyl]phenyl]-2-isothiocyanatobenzene

1,3-difluoro-5-[4-[2-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]ethynyl]phenyl]-2-isothiocyanatobenzene (PubChem CID 171752426) has the molecular formula C24H14F3NS and a molecular weight of 405.44 g/mol. Its IUPAC name is 1,3-difluoro-5-[4-[2-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]ethynyl]phenyl]-2-isothiocyanatobenzene.

Molecular Properties

Compound Name1,3-difluoro-5-[4-[2-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]ethynyl]phenyl]-2-isothiocyanatobenzene
PubChem CID171752426
Molecular FormulaC24H14F3NS
Molecular Weight405.44 g/mol
Exact Mass405.08
IUPAC Name1,3-difluoro-5-[4-[2-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]ethynyl]phenyl]-2-isothiocyanatobenzene
SMILESC/C=C/c1ccc(C#Cc2ccc(-c3cc(F)c(N=C=S)c(F)c3)cc2)c(F)c1
InChIInChI=1S/C24H14F3NS/c1-2-3-17-7-11-19(21(25)12-17)10-6-16-4-8-18(9-5-16)20-13-22(26)24(28-15-29)23(27)14-20/h2-5,7-9,11-14H,1H3/b3-2+
InChIKeyOTCBUWOTDFVYPO-NSCUHMNNSA-N
XLogP6.94
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.44
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)phenyl]ethynyl]-3-ethylphenol
CID 165392345
4-(4-ethylphenyl)-2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]benzene
CID 129308601
1-[2-[4-(4,4-difluorocyclohexyl)phenyl]ethynyl]-2-fluoro-4-[(E)-prop-1-enyl]benzene
CID 139730083
5-[4-(4-chlorophenyl)phenyl]-1,3-difluoro-2-isothiocyanatobenzene
CID 18521125
5-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-difluorobenzene
CID 171752392
1,3-difluoro-5-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]-2-methylbenzene;1,3-difluoro-2-methyl-5-[2-[4-(4-methylphenyl)phenyl]ethenyl]benzene;1,3-difluoro-2-methyl-5-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene;2-fluoro-4-methyl-1-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene
CID 159569443
4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]benzonitrile
CID 73448226
1-[2-[4-(4-chlorophenyl)phenyl]ethynyl]-2-fluoro-4-methylbenzene;1,3-difluoro-5-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]-2-isothiocyanatobenzene;1,3-difluoro-2-isothiocyanato-5-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene;2-fluoro-1-[2-[4-(4-fluorophenyl)phenyl]ethynyl]-4-methylbenzene;2-fluoro-4-methyl-1-[4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]benzene
CID 158888323
4-[3-fluoro-4-[2-(4-methoxyphenyl)ethynyl]phenyl]benzenethiol
CID 145312797
4-[2-(2,6-difluoro-4-prop-1-enylphenyl)ethynyl]-2-fluorobenzonitrile
CID 71402741
1,3-difluoro-2-isothiocyanato-5-[4-[(4-methylphenyl)methoxy]phenyl]benzene
CID 163880943
1,3-difluoro-2-[2-[4-(3-fluoro-4-isothiocyanatophenyl)phenyl]ethynyl]-5-methylbenzene;2-fluoro-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzonitrile
CID 158165946

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[4-[2-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]ethynyl]phenyl]-2-isothiocyanatobenzene?
The IUPAC name of 1,3-difluoro-5-[4-[2-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]ethynyl]phenyl]-2-isothiocyanatobenzene (CID 171752426) is 1,3-difluoro-5-[4-[2-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]ethynyl]phenyl]-2-isothiocyanatobenzene.
What is the SMILES notation for 1,3-difluoro-5-[4-[2-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]ethynyl]phenyl]-2-isothiocyanatobenzene?
The canonical SMILES for 1,3-difluoro-5-[4-[2-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]ethynyl]phenyl]-2-isothiocyanatobenzene is C/C=C/c1ccc(C#Cc2ccc(-c3cc(F)c(N=C=S)c(F)c3)cc2)c(F)c1.
What is the InChIKey of 1,3-difluoro-5-[4-[2-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]ethynyl]phenyl]-2-isothiocyanatobenzene?
The InChIKey is OTCBUWOTDFVYPO-NSCUHMNNSA-N. The full InChI is InChI=1S/C24H14F3NS/c1-2-3-17-7-11-19(21(25)12-17)10-6-16-4-8-18(9-5-16)20-13-22(26)24(28-15-29)23(27)14-20/h2-5,7-9,11-14H,1H3/b3-2+.
What are the key properties of 1,3-difluoro-5-[4-[2-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]ethynyl]phenyl]-2-isothiocyanatobenzene?
1,3-difluoro-5-[4-[2-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]ethynyl]phenyl]-2-isothiocyanatobenzene has a molecular weight of 405.44 g/mol, XLogP of 6.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-[4-[2-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]ethynyl]phenyl]-2-isothiocyanatobenzene is sourced from PubChem (CID 171752426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).