1,4-difluoro-2-isothiocyanato-5-[2-(4-propylphenyl)ethynyl]benzene

C18H13F2NS — CID 165392340

IUPAC1,4-difluoro-2-isothiocyanato-5-[2-(4-propylphenyl)ethynyl]benzene
SMILESCCCc1ccc(C#Cc2cc(F)c(N=C=S)cc2F)cc1
InChIInChI=1S/C18H13F2NS/c1-2-3-13-4-6-14(7-5-13)8-9-15-10-17(20)18(21-12-22)11-16(15)19/h4-7,10-11H,2-3H2,1H3
InChIKeyQZNVRBLHALPGHB-UHFFFAOYSA-N
MW313.37 g/mol
LogP5.05
Rot. Bonds3

About 1,4-difluoro-2-isothiocyanato-5-[2-(4-propylphenyl)ethynyl]benzene

1,4-difluoro-2-isothiocyanato-5-[2-(4-propylphenyl)ethynyl]benzene (PubChem CID 165392340) has the molecular formula C18H13F2NS and a molecular weight of 313.37 g/mol. Its IUPAC name is 1,4-difluoro-2-isothiocyanato-5-[2-(4-propylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1,4-difluoro-2-isothiocyanato-5-[2-(4-propylphenyl)ethynyl]benzene
PubChem CID165392340
Molecular FormulaC18H13F2NS
Molecular Weight313.37 g/mol
Exact Mass313.07
IUPAC Name1,4-difluoro-2-isothiocyanato-5-[2-(4-propylphenyl)ethynyl]benzene
SMILESCCCc1ccc(C#Cc2cc(F)c(N=C=S)cc2F)cc1
InChIInChI=1S/C18H13F2NS/c1-2-3-13-4-6-14(7-5-13)8-9-15-10-17(20)18(21-12-22)11-16(15)19/h4-7,10-11H,2-3H2,1H3
InChIKeyQZNVRBLHALPGHB-UHFFFAOYSA-N
XLogP5.05
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.37
LogP ≤ 55.05
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

1,4-difluoro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 165392310
1,4-difluoro-2-[2-(4-heptylphenyl)ethynyl]-5-[2-(4-nonylphenyl)ethynyl]benzene
CID 18960043
4-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-fluoro-1-isothiocyanatobenzene
CID 101361583
1-(4-butylphenyl)-2,3-difluoro-4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]benzene
CID 170532827
4-[2-[2-fluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 54294239
2-fluoro-1-[2-(3-fluoro-4-methylphenyl)ethynyl]-4-[2-(4-propylphenyl)ethynyl]benzene
CID 22112209
2-fluoro-1-[2-[4-(4-methylphenyl)phenyl]ethynyl]-4-propylbenzene
CID 163541849
2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 171752265
1,3-difluoro-2-isothiocyanato-5-[2-[2-methyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 102582576
1,2-difluoro-3-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112430
4-(4-ethylphenyl)-2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]benzene
CID 129308601
2-fluoro-1-methyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 123846615

Frequently Asked Questions

What is the IUPAC name of 1,4-difluoro-2-isothiocyanato-5-[2-(4-propylphenyl)ethynyl]benzene?
The IUPAC name of 1,4-difluoro-2-isothiocyanato-5-[2-(4-propylphenyl)ethynyl]benzene (CID 165392340) is 1,4-difluoro-2-isothiocyanato-5-[2-(4-propylphenyl)ethynyl]benzene.
What is the SMILES notation for 1,4-difluoro-2-isothiocyanato-5-[2-(4-propylphenyl)ethynyl]benzene?
The canonical SMILES for 1,4-difluoro-2-isothiocyanato-5-[2-(4-propylphenyl)ethynyl]benzene is CCCc1ccc(C#Cc2cc(F)c(N=C=S)cc2F)cc1.
What is the InChIKey of 1,4-difluoro-2-isothiocyanato-5-[2-(4-propylphenyl)ethynyl]benzene?
The InChIKey is QZNVRBLHALPGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2NS/c1-2-3-13-4-6-14(7-5-13)8-9-15-10-17(20)18(21-12-22)11-16(15)19/h4-7,10-11H,2-3H2,1H3.
What are the key properties of 1,4-difluoro-2-isothiocyanato-5-[2-(4-propylphenyl)ethynyl]benzene?
1,4-difluoro-2-isothiocyanato-5-[2-(4-propylphenyl)ethynyl]benzene has a molecular weight of 313.37 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-difluoro-2-isothiocyanato-5-[2-(4-propylphenyl)ethynyl]benzene is sourced from PubChem (CID 165392340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).