N-ethyl-7-fluoro-3,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine

C14H20FNS — CID 114350292

IUPACN-ethyl-7-fluoro-3,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCCNC1CC(C)SCc2c(C)cc(F)cc21
InChIInChI=1S/C14H20FNS/c1-4-16-14-6-10(3)17-8-13-9(2)5-11(15)7-12(13)14/h5,7,10,14,16H,4,6,8H2,1-3H3
InChIKeyVYUQHZCBBNEFBT-UHFFFAOYSA-N
MW253.39 g/mol
LogP3.81
Rot. Bonds2

About N-ethyl-7-fluoro-3,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine

N-ethyl-7-fluoro-3,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (PubChem CID 114350292) has the molecular formula C14H20FNS and a molecular weight of 253.39 g/mol. Its IUPAC name is N-ethyl-7-fluoro-3,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.

Molecular Properties

Compound NameN-ethyl-7-fluoro-3,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
PubChem CID114350292
Molecular FormulaC14H20FNS
Molecular Weight253.39 g/mol
Exact Mass253.13
IUPAC NameN-ethyl-7-fluoro-3,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCCNC1CC(C)SCc2c(C)cc(F)cc21
InChIInChI=1S/C14H20FNS/c1-4-16-14-6-10(3)17-8-13-9(2)5-11(15)7-12(13)14/h5,7,10,14,16H,4,6,8H2,1-3H3
InChIKeyVYUQHZCBBNEFBT-UHFFFAOYSA-N
XLogP3.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-ethyl-7-fluoro-3,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine with MolForge

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Launch Full Analysis

Related Compounds

N-ethyl-6-fluoro-8-methyl-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356835
N-ethyl-9-fluoro-8-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 113453993
6-fluoro-8-methyl-3-propan-2-yl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356875
6-fluoro-4-methyl-N-propyl-2,3-dihydro-1H-inden-1-amine
CID 62124896
N-ethyl-9-fluorotricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-amine
CID 116532137
N-ethyl-2,6-dimethyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43539077
3-methyl-N-propyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82888965
(5S)-6-fluoro-3,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
CID 105376420
6,9-difluoro-N,3-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82889822
N-ethyl-6-fluoro-8-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 65333102
(5R)-7-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82889661
8-chloro-6-fluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 82887495

Frequently Asked Questions

What is the IUPAC name of N-ethyl-7-fluoro-3,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The IUPAC name of N-ethyl-7-fluoro-3,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (CID 114350292) is N-ethyl-7-fluoro-3,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.
What is the SMILES notation for N-ethyl-7-fluoro-3,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The canonical SMILES for N-ethyl-7-fluoro-3,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is CCNC1CC(C)SCc2c(C)cc(F)cc21.
What is the InChIKey of N-ethyl-7-fluoro-3,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The InChIKey is VYUQHZCBBNEFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNS/c1-4-16-14-6-10(3)17-8-13-9(2)5-11(15)7-12(13)14/h5,7,10,14,16H,4,6,8H2,1-3H3.
What are the key properties of N-ethyl-7-fluoro-3,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
N-ethyl-7-fluoro-3,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine has a molecular weight of 253.39 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-7-fluoro-3,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is sourced from PubChem (CID 114350292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).