N-(2,3-dihydro-1H-inden-5-yl)-3-(4-fluorophenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine

C25H19F4NS — CID 87604056

IUPACN-(2,3-dihydro-1H-inden-5-yl)-3-(4-fluorophenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine
SMILESFc1ccc(SC=C/C(=N\c2ccc3c(c2)CCC3)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H19F4NS/c26-21-9-12-23(13-10-21)31-15-14-24(18-4-7-20(8-5-18)25(27,28)29)30-22-11-6-17-2-1-3-19(17)16-22/h4-16H,1-3H2/b15-14?,30-24+
InChIKeyPTEIQEOBIVUOQQ-KOEKARDFSA-N
MW441.49 g/mol
LogP7.76
Rot. Bonds5

About N-(2,3-dihydro-1H-inden-5-yl)-3-(4-fluorophenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine

N-(2,3-dihydro-1H-inden-5-yl)-3-(4-fluorophenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine (PubChem CID 87604056) has the molecular formula C25H19F4NS and a molecular weight of 441.49 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-5-yl)-3-(4-fluorophenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-inden-5-yl)-3-(4-fluorophenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine
PubChem CID87604056
Molecular FormulaC25H19F4NS
Molecular Weight441.49 g/mol
Exact Mass441.12
IUPAC NameN-(2,3-dihydro-1H-inden-5-yl)-3-(4-fluorophenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine
SMILESFc1ccc(SC=C/C(=N\c2ccc3c(c2)CCC3)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H19F4NS/c26-21-9-12-23(13-10-21)31-15-14-24(18-4-7-20(8-5-18)25(27,28)29)30-22-11-6-17-2-1-3-19(17)16-22/h4-16H,1-3H2/b15-14?,30-24+
InChIKeyPTEIQEOBIVUOQQ-KOEKARDFSA-N
XLogP7.76
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.49
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-5-yl)-3-(4-fluorophenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine?
The IUPAC name of N-(2,3-dihydro-1H-inden-5-yl)-3-(4-fluorophenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine (CID 87604056) is N-(2,3-dihydro-1H-inden-5-yl)-3-(4-fluorophenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine.
What is the SMILES notation for N-(2,3-dihydro-1H-inden-5-yl)-3-(4-fluorophenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine?
The canonical SMILES for N-(2,3-dihydro-1H-inden-5-yl)-3-(4-fluorophenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine is Fc1ccc(SC=C/C(=N\c2ccc3c(c2)CCC3)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N-(2,3-dihydro-1H-inden-5-yl)-3-(4-fluorophenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine?
The InChIKey is PTEIQEOBIVUOQQ-KOEKARDFSA-N. The full InChI is InChI=1S/C25H19F4NS/c26-21-9-12-23(13-10-21)31-15-14-24(18-4-7-20(8-5-18)25(27,28)29)30-22-11-6-17-2-1-3-19(17)16-22/h4-16H,1-3H2/b15-14?,30-24+.
What are the key properties of N-(2,3-dihydro-1H-inden-5-yl)-3-(4-fluorophenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine?
N-(2,3-dihydro-1H-inden-5-yl)-3-(4-fluorophenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine has a molecular weight of 441.49 g/mol, XLogP of 7.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-inden-5-yl)-3-(4-fluorophenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine is sourced from PubChem (CID 87604056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).