N-ethyl-8-fluoro-7-methoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine

C15H22FNOS — CID 105356862

IUPACN-ethyl-8-fluoro-7-methoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCNC1c2ccc(OC)c(F)c2CSC1C(C)C
InChIInChI=1S/C15H22FNOS/c1-5-17-14-10-6-7-12(18-4)13(16)11(10)8-19-15(14)9(2)3/h6-7,9,14-15,17H,5,8H2,1-4H3
InChIKeyWNOPIVVWMCQRGR-UHFFFAOYSA-N
MW283.41 g/mol
LogP3.76
Rot. Bonds4

About N-ethyl-8-fluoro-7-methoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine

N-ethyl-8-fluoro-7-methoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 105356862) has the molecular formula C15H22FNOS and a molecular weight of 283.41 g/mol. Its IUPAC name is N-ethyl-8-fluoro-7-methoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound NameN-ethyl-8-fluoro-7-methoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID105356862
Molecular FormulaC15H22FNOS
Molecular Weight283.41 g/mol
Exact Mass283.14
IUPAC NameN-ethyl-8-fluoro-7-methoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCNC1c2ccc(OC)c(F)c2CSC1C(C)C
InChIInChI=1S/C15H22FNOS/c1-5-17-14-10-6-7-12(18-4)13(16)11(10)8-19-15(14)9(2)3/h6-7,9,14-15,17H,5,8H2,1-4H3
InChIKeyWNOPIVVWMCQRGR-UHFFFAOYSA-N
XLogP3.76
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-ethyl-8-fluoro-7-methoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine with MolForge

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Launch Full Analysis

Related Compounds

8-methoxy-3-propan-2-yl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356884
N-ethyl-9-fluoro-8-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 113453993
N-ethyl-6-fluoro-8-methyl-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356835
9-fluoro-8-methoxy-N-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 104795831
6-bromo-5,8-dimethoxy-N-methyl-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356817
6-bromo-N,3-diethyl-5,8-dimethoxy-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356694
3-ethyl-8-methoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356722
N,3-diethyl-8-fluoro-6-methoxy-3,4-dihydro-1H-isothiochromen-4-amine
CID 102880088
N-ethyl-5-fluoro-8-methoxy-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine
CID 82886185
8-chloro-N-ethyl-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 82888098
N-ethyl-3-(2-fluoro-3-methoxyphenyl)cyclopentan-1-amine
CID 82812559
N-ethyl-6,9-dimethoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82886017

Frequently Asked Questions

What is the IUPAC name of N-ethyl-8-fluoro-7-methoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of N-ethyl-8-fluoro-7-methoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine (CID 105356862) is N-ethyl-8-fluoro-7-methoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for N-ethyl-8-fluoro-7-methoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for N-ethyl-8-fluoro-7-methoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine is CCNC1c2ccc(OC)c(F)c2CSC1C(C)C.
What is the InChIKey of N-ethyl-8-fluoro-7-methoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is WNOPIVVWMCQRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNOS/c1-5-17-14-10-6-7-12(18-4)13(16)11(10)8-19-15(14)9(2)3/h6-7,9,14-15,17H,5,8H2,1-4H3.
What are the key properties of N-ethyl-8-fluoro-7-methoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine?
N-ethyl-8-fluoro-7-methoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 283.41 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-8-fluoro-7-methoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 105356862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).