1-isothiocyanato-4-(2,2,3,3,3-pentafluoropropoxy)benzene

C10H6F5NOS — CID 86643617

IUPAC1-isothiocyanato-4-(2,2,3,3,3-pentafluoropropoxy)benzene
SMILESFC(F)(F)C(F)(F)COc1ccc(N=C=S)cc1
InChIInChI=1S/C10H6F5NOS/c11-9(12,10(13,14)15)5-17-8-3-1-7(2-4-8)16-6-18/h1-4H,5H2
InChIKeyHPTMRBCHASDUSB-UHFFFAOYSA-N
MW283.22 g/mol
LogP4.00
Rot. Bonds4

About 1-isothiocyanato-4-(2,2,3,3,3-pentafluoropropoxy)benzene

1-isothiocyanato-4-(2,2,3,3,3-pentafluoropropoxy)benzene (PubChem CID 86643617) has the molecular formula C10H6F5NOS and a molecular weight of 283.22 g/mol. Its IUPAC name is 1-isothiocyanato-4-(2,2,3,3,3-pentafluoropropoxy)benzene.

Molecular Properties

Compound Name1-isothiocyanato-4-(2,2,3,3,3-pentafluoropropoxy)benzene
PubChem CID86643617
Molecular FormulaC10H6F5NOS
Molecular Weight283.22 g/mol
Exact Mass283.01
IUPAC Name1-isothiocyanato-4-(2,2,3,3,3-pentafluoropropoxy)benzene
SMILESFC(F)(F)C(F)(F)COc1ccc(N=C=S)cc1
InChIInChI=1S/C10H6F5NOS/c11-9(12,10(13,14)15)5-17-8-3-1-7(2-4-8)16-6-18/h1-4H,5H2
InChIKeyHPTMRBCHASDUSB-UHFFFAOYSA-N
XLogP4.00
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.22
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-isothiocyanato-4-(2,2,3,3,3-pentafluoropropoxy)benzene?
The IUPAC name of 1-isothiocyanato-4-(2,2,3,3,3-pentafluoropropoxy)benzene (CID 86643617) is 1-isothiocyanato-4-(2,2,3,3,3-pentafluoropropoxy)benzene.
What is the SMILES notation for 1-isothiocyanato-4-(2,2,3,3,3-pentafluoropropoxy)benzene?
The canonical SMILES for 1-isothiocyanato-4-(2,2,3,3,3-pentafluoropropoxy)benzene is FC(F)(F)C(F)(F)COc1ccc(N=C=S)cc1.
What is the InChIKey of 1-isothiocyanato-4-(2,2,3,3,3-pentafluoropropoxy)benzene?
The InChIKey is HPTMRBCHASDUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F5NOS/c11-9(12,10(13,14)15)5-17-8-3-1-7(2-4-8)16-6-18/h1-4H,5H2.
What are the key properties of 1-isothiocyanato-4-(2,2,3,3,3-pentafluoropropoxy)benzene?
1-isothiocyanato-4-(2,2,3,3,3-pentafluoropropoxy)benzene has a molecular weight of 283.22 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-4-(2,2,3,3,3-pentafluoropropoxy)benzene is sourced from PubChem (CID 86643617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).