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

C13H17ClFNS — CID 114863043

IUPAC7-chloro-N-ethyl-9-fluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCCNC1c2cc(Cl)cc(F)c2CSCC1C
InChIInChI=1S/C13H17ClFNS/c1-3-16-13-8(2)6-17-7-11-10(13)4-9(14)5-12(11)15/h4-5,8,13,16H,3,6-7H2,1-2H3
InChIKeyVNIJTEJJMSKMCO-UHFFFAOYSA-N
MW273.80 g/mol
LogP4.01
Rot. Bonds2

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

7-chloro-N-ethyl-9-fluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (PubChem CID 114863043) has the molecular formula C13H17ClFNS and a molecular weight of 273.80 g/mol. Its IUPAC name is 7-chloro-N-ethyl-9-fluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.

Molecular Properties

Compound Name7-chloro-N-ethyl-9-fluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
PubChem CID114863043
Molecular FormulaC13H17ClFNS
Molecular Weight273.80 g/mol
Exact Mass273.08
IUPAC Name7-chloro-N-ethyl-9-fluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCCNC1c2cc(Cl)cc(F)c2CSCC1C
InChIInChI=1S/C13H17ClFNS/c1-3-16-13-8(2)6-17-7-11-10(13)4-9(14)5-12(11)15/h4-5,8,13,16H,3,6-7H2,1-2H3
InChIKeyVNIJTEJJMSKMCO-UHFFFAOYSA-N
XLogP4.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.80
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Launch Full Analysis

Related Compounds

7-chloro-9-fluoro-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 114863042
8,9-dichloro-N-ethyl-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 107311219
6,9-dichloro-N-ethyl-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82889837
N-ethyl-4-methyl-1,3,4,5-tetrahydrobenzo[i][2]benzothiepin-5-amine
CID 82890007
7,9-difluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
CID 82886207
(5S)-7-chloro-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
CID 104980230
7,9-dichloro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82887765
N,3-diethyl-8-fluoro-6-methoxy-3,4-dihydro-1H-isothiochromen-4-amine
CID 102880088
6,9-difluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
CID 82888742
6-bromo-N-ethyl-10-methyl-2,3,7,9,10,11-hexahydrothiepino[3,4-h][1,4]benzodioxin-11-amine
CID 82888976
6-chloro-N-ethyl-7-fluoro-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 107898676
(5R)-7-chloro-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 104980235

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-ethyl-9-fluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The IUPAC name of 7-chloro-N-ethyl-9-fluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (CID 114863043) is 7-chloro-N-ethyl-9-fluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.
What is the SMILES notation for 7-chloro-N-ethyl-9-fluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The canonical SMILES for 7-chloro-N-ethyl-9-fluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is CCNC1c2cc(Cl)cc(F)c2CSCC1C.
What is the InChIKey of 7-chloro-N-ethyl-9-fluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The InChIKey is VNIJTEJJMSKMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNS/c1-3-16-13-8(2)6-17-7-11-10(13)4-9(14)5-12(11)15/h4-5,8,13,16H,3,6-7H2,1-2H3.
What are the key properties of 7-chloro-N-ethyl-9-fluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
7-chloro-N-ethyl-9-fluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine has a molecular weight of 273.80 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-ethyl-9-fluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is sourced from PubChem (CID 114863043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).