1,3-difluoro-2-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-5-[2-(4-propylcyclohexyl)ethynyl]benzene

C26H22F3NS — CID 171752256

IUPAC1,3-difluoro-2-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-5-[2-(4-propylcyclohexyl)ethynyl]benzene
SMILESCCCC1CCC(C#Cc2cc(F)c(C#Cc3ccc(N=C=S)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C26H22F3NS/c1-2-3-18-4-6-19(7-5-18)8-9-21-15-23(27)22(24(28)16-21)12-10-20-11-13-26(30-17-31)25(29)14-20/h11,13-16,18-19H,2-7H2,1H3
InChIKeyWPNHSZMPIDBVOM-UHFFFAOYSA-N
MW437.53 g/mol
LogP7.20
Rot. Bonds3

About 1,3-difluoro-2-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-5-[2-(4-propylcyclohexyl)ethynyl]benzene

1,3-difluoro-2-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-5-[2-(4-propylcyclohexyl)ethynyl]benzene (PubChem CID 171752256) has the molecular formula C26H22F3NS and a molecular weight of 437.53 g/mol. Its IUPAC name is 1,3-difluoro-2-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-5-[2-(4-propylcyclohexyl)ethynyl]benzene.

Molecular Properties

Compound Name1,3-difluoro-2-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-5-[2-(4-propylcyclohexyl)ethynyl]benzene
PubChem CID171752256
Molecular FormulaC26H22F3NS
Molecular Weight437.53 g/mol
Exact Mass437.14
IUPAC Name1,3-difluoro-2-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-5-[2-(4-propylcyclohexyl)ethynyl]benzene
SMILESCCCC1CCC(C#Cc2cc(F)c(C#Cc3ccc(N=C=S)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C26H22F3NS/c1-2-3-18-4-6-19(7-5-18)8-9-21-15-23(27)22(24(28)16-21)12-10-20-11-13-26(30-17-31)25(29)14-20/h11,13-16,18-19H,2-7H2,1H3
InChIKeyWPNHSZMPIDBVOM-UHFFFAOYSA-N
XLogP7.20
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.53
LogP ≤ 57.20
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

2-fluoro-1-isothiocyanato-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene
CID 23572261
1,4-difluoro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 165392310
2-butyl-6-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 169279806
1-fluoro-2-isothiocyanato-3-methyl-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 163272795
1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene
CID 20625390
6-[2-[2-ethyl-4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]phenyl]ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 169279798
2,6-difluoro-4-[4-[2-(4-propylcyclohexyl)ethynyl]phenyl]aniline
CID 167218017
5-[3-ethyl-4-[2-(4-propylcyclohexyl)ethynyl]phenyl]-1,3-difluoro-2-isothiocyanatobenzene
CID 171752412
5,7-difluoro-6-[4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-3-methylphenyl]-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 169279822
4-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-fluoro-1-isothiocyanatobenzene
CID 101361583
1-(4-butylphenyl)-4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorobenzene;1-(4-butylphenyl)-2-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]benzene
CID 70382319
2-[2-(2,4-dimethylphenyl)ethynyl]-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethynyl]benzene
CID 21359837

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-5-[2-(4-propylcyclohexyl)ethynyl]benzene?
The IUPAC name of 1,3-difluoro-2-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-5-[2-(4-propylcyclohexyl)ethynyl]benzene (CID 171752256) is 1,3-difluoro-2-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-5-[2-(4-propylcyclohexyl)ethynyl]benzene.
What is the SMILES notation for 1,3-difluoro-2-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-5-[2-(4-propylcyclohexyl)ethynyl]benzene?
The canonical SMILES for 1,3-difluoro-2-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-5-[2-(4-propylcyclohexyl)ethynyl]benzene is CCCC1CCC(C#Cc2cc(F)c(C#Cc3ccc(N=C=S)c(F)c3)c(F)c2)CC1.
What is the InChIKey of 1,3-difluoro-2-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-5-[2-(4-propylcyclohexyl)ethynyl]benzene?
The InChIKey is WPNHSZMPIDBVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NS/c1-2-3-18-4-6-19(7-5-18)8-9-21-15-23(27)22(24(28)16-21)12-10-20-11-13-26(30-17-31)25(29)14-20/h11,13-16,18-19H,2-7H2,1H3.
What are the key properties of 1,3-difluoro-2-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-5-[2-(4-propylcyclohexyl)ethynyl]benzene?
1,3-difluoro-2-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-5-[2-(4-propylcyclohexyl)ethynyl]benzene has a molecular weight of 437.53 g/mol, XLogP of 7.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-5-[2-(4-propylcyclohexyl)ethynyl]benzene is sourced from PubChem (CID 171752256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).