(5R)-7-chloro-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine

C11H13ClFNS — CID 104980235

IUPAC(5R)-7-chloro-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCC1C[C@@H](N)c2cc(Cl)cc(F)c2CS1
InChIInChI=1S/C11H13ClFNS/c1-6-2-11(14)8-3-7(12)4-10(13)9(8)5-15-6/h3-4,6,11H,2,5,14H2,1H3/t6?,11-/m1/s1
InChIKeyXWAZKCIYVCCJPR-MGAKOFKPSA-N
MW245.75 g/mol
LogP3.50
Rot. Bonds

About (5R)-7-chloro-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine

(5R)-7-chloro-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (PubChem CID 104980235) has the molecular formula C11H13ClFNS and a molecular weight of 245.75 g/mol. Its IUPAC name is (5R)-7-chloro-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.

Molecular Properties

Compound Name(5R)-7-chloro-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
PubChem CID104980235
Molecular FormulaC11H13ClFNS
Molecular Weight245.75 g/mol
Exact Mass245.04
IUPAC Name(5R)-7-chloro-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCC1C[C@@H](N)c2cc(Cl)cc(F)c2CS1
InChIInChI=1S/C11H13ClFNS/c1-6-2-11(14)8-3-7(12)4-10(13)9(8)5-15-6/h3-4,6,11H,2,5,14H2,1H3/t6?,11-/m1/s1
InChIKeyXWAZKCIYVCCJPR-MGAKOFKPSA-N
XLogP3.50
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.75
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (5R)-7-chloro-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine with MolForge

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Launch Full Analysis

Related Compounds

(5S)-7-chloro-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
CID 104980230
(5R)-7-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82889661
9-bromo-6-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82885595
6-chloro-8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine
CID 114863004
6-fluoro-9-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82888350
7-chloro-9-fluoro-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 114863042
7-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82887329
(5S)-6-chloro-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
CID 103052048
7-chloro-N,3-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82889820
(5S)-3-methyl-1,3,4,5-tetrahydrobenzo[i][2]benzothiepin-5-amine
CID 82890002
(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

Frequently Asked Questions

What is the IUPAC name of (5R)-7-chloro-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The IUPAC name of (5R)-7-chloro-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (CID 104980235) is (5R)-7-chloro-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.
What is the SMILES notation for (5R)-7-chloro-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The canonical SMILES for (5R)-7-chloro-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is CC1C[C@@H](N)c2cc(Cl)cc(F)c2CS1.
What is the InChIKey of (5R)-7-chloro-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The InChIKey is XWAZKCIYVCCJPR-MGAKOFKPSA-N. The full InChI is InChI=1S/C11H13ClFNS/c1-6-2-11(14)8-3-7(12)4-10(13)9(8)5-15-6/h3-4,6,11H,2,5,14H2,1H3/t6?,11-/m1/s1.
What are the key properties of (5R)-7-chloro-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
(5R)-7-chloro-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine has a molecular weight of 245.75 g/mol, XLogP of 3.50, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-chloro-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is sourced from PubChem (CID 104980235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).