7-chloro-8-fluoro-N,3-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine

C11H13ClFNS — CID 102864764

IUPAC7-chloro-8-fluoro-N,3-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCNC1c2ccc(Cl)c(F)c2CSC1C
InChIInChI=1S/C11H13ClFNS/c1-6-11(14-2)7-3-4-9(12)10(13)8(7)5-15-6/h3-4,6,11,14H,5H2,1-2H3
InChIKeyNXAKZTTUQSJCKI-UHFFFAOYSA-N
MW245.75 g/mol
LogP3.37
Rot. Bonds1

About 7-chloro-8-fluoro-N,3-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine

7-chloro-8-fluoro-N,3-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 102864764) has the molecular formula C11H13ClFNS and a molecular weight of 245.75 g/mol. Its IUPAC name is 7-chloro-8-fluoro-N,3-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound Name7-chloro-8-fluoro-N,3-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID102864764
Molecular FormulaC11H13ClFNS
Molecular Weight245.75 g/mol
Exact Mass245.04
IUPAC Name7-chloro-8-fluoro-N,3-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCNC1c2ccc(Cl)c(F)c2CSC1C
InChIInChI=1S/C11H13ClFNS/c1-6-11(14-2)7-3-4-9(12)10(13)8(7)5-15-6/h3-4,6,11,14H,5H2,1-2H3
InChIKeyNXAKZTTUQSJCKI-UHFFFAOYSA-N
XLogP3.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.75
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-fluoro-N,3-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of 7-chloro-8-fluoro-N,3-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine (CID 102864764) is 7-chloro-8-fluoro-N,3-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for 7-chloro-8-fluoro-N,3-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for 7-chloro-8-fluoro-N,3-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine is CNC1c2ccc(Cl)c(F)c2CSC1C.
What is the InChIKey of 7-chloro-8-fluoro-N,3-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is NXAKZTTUQSJCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNS/c1-6-11(14-2)7-3-4-9(12)10(13)8(7)5-15-6/h3-4,6,11,14H,5H2,1-2H3.
What are the key properties of 7-chloro-8-fluoro-N,3-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine?
7-chloro-8-fluoro-N,3-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 245.75 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-fluoro-N,3-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 102864764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).