4,6-difluoro-5-[4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]phenyl]-2-propyl-2,3-dihydro-1H-indene

C27H20F3NS — CID 163676950

IUPAC4,6-difluoro-5-[4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]phenyl]-2-propyl-2,3-dihydro-1H-indene
SMILESCCCC1Cc2cc(F)c(-c3ccc(C#Cc4ccc(N=C=S)c(F)c4)cc3)c(F)c2C1
InChIInChI=1S/C27H20F3NS/c1-2-3-19-12-21-15-24(29)26(27(30)22(21)13-19)20-9-6-17(7-10-20)4-5-18-8-11-25(31-16-32)23(28)14-18/h6-11,14-15,19H,2-3,12-13H2,1H3
InChIKeyJHMQEKLSPRLRNR-UHFFFAOYSA-N
MW447.53 g/mol
LogP7.42
Rot. Bonds4

About 4,6-difluoro-5-[4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]phenyl]-2-propyl-2,3-dihydro-1H-indene

4,6-difluoro-5-[4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]phenyl]-2-propyl-2,3-dihydro-1H-indene (PubChem CID 163676950) has the molecular formula C27H20F3NS and a molecular weight of 447.53 g/mol. Its IUPAC name is 4,6-difluoro-5-[4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]phenyl]-2-propyl-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name4,6-difluoro-5-[4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]phenyl]-2-propyl-2,3-dihydro-1H-indene
PubChem CID163676950
Molecular FormulaC27H20F3NS
Molecular Weight447.53 g/mol
Exact Mass447.13
IUPAC Name4,6-difluoro-5-[4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]phenyl]-2-propyl-2,3-dihydro-1H-indene
SMILESCCCC1Cc2cc(F)c(-c3ccc(C#Cc4ccc(N=C=S)c(F)c4)cc3)c(F)c2C1
InChIInChI=1S/C27H20F3NS/c1-2-3-19-12-21-15-24(29)26(27(30)22(21)13-19)20-9-6-17(7-10-20)4-5-18-8-11-25(31-16-32)23(28)14-18/h6-11,14-15,19H,2-3,12-13H2,1H3
InChIKeyJHMQEKLSPRLRNR-UHFFFAOYSA-N
XLogP7.42
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 57.42
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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Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-5-[4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]phenyl]-2-propyl-2,3-dihydro-1H-indene?
The IUPAC name of 4,6-difluoro-5-[4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]phenyl]-2-propyl-2,3-dihydro-1H-indene (CID 163676950) is 4,6-difluoro-5-[4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]phenyl]-2-propyl-2,3-dihydro-1H-indene.
What is the SMILES notation for 4,6-difluoro-5-[4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]phenyl]-2-propyl-2,3-dihydro-1H-indene?
The canonical SMILES for 4,6-difluoro-5-[4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]phenyl]-2-propyl-2,3-dihydro-1H-indene is CCCC1Cc2cc(F)c(-c3ccc(C#Cc4ccc(N=C=S)c(F)c4)cc3)c(F)c2C1.
What is the InChIKey of 4,6-difluoro-5-[4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]phenyl]-2-propyl-2,3-dihydro-1H-indene?
The InChIKey is JHMQEKLSPRLRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3NS/c1-2-3-19-12-21-15-24(29)26(27(30)22(21)13-19)20-9-6-17(7-10-20)4-5-18-8-11-25(31-16-32)23(28)14-18/h6-11,14-15,19H,2-3,12-13H2,1H3.
What are the key properties of 4,6-difluoro-5-[4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]phenyl]-2-propyl-2,3-dihydro-1H-indene?
4,6-difluoro-5-[4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]phenyl]-2-propyl-2,3-dihydro-1H-indene has a molecular weight of 447.53 g/mol, XLogP of 7.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-5-[4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]phenyl]-2-propyl-2,3-dihydro-1H-indene is sourced from PubChem (CID 163676950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).