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

C11H14FNS — CID 82889661

IUPAC(5R)-7-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCC1C[C@@H](N)c2cc(F)ccc2CS1
InChIInChI=1S/C11H14FNS/c1-7-4-11(13)10-5-9(12)3-2-8(10)6-14-7/h2-3,5,7,11H,4,6,13H2,1H3/t7?,11-/m1/s1
InChIKeyNNJGHEHKVRJGTI-PLNQYNMKSA-N
MW211.30 g/mol
LogP2.85
Rot. Bonds

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

(5R)-7-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (PubChem CID 82889661) has the molecular formula C11H14FNS and a molecular weight of 211.30 g/mol. Its IUPAC name is (5R)-7-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.

Molecular Properties

Compound Name(5R)-7-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
PubChem CID82889661
Molecular FormulaC11H14FNS
Molecular Weight211.30 g/mol
Exact Mass211.08
IUPAC Name(5R)-7-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCC1C[C@@H](N)c2cc(F)ccc2CS1
InChIInChI=1S/C11H14FNS/c1-7-4-11(13)10-5-9(12)3-2-8(10)6-14-7/h2-3,5,7,11H,4,6,13H2,1H3/t7?,11-/m1/s1
InChIKeyNNJGHEHKVRJGTI-PLNQYNMKSA-N
XLogP2.85
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5R)-7-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The IUPAC name of (5R)-7-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (CID 82889661) is (5R)-7-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.
What is the SMILES notation for (5R)-7-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The canonical SMILES for (5R)-7-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is CC1C[C@@H](N)c2cc(F)ccc2CS1.
What is the InChIKey of (5R)-7-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The InChIKey is NNJGHEHKVRJGTI-PLNQYNMKSA-N. The full InChI is InChI=1S/C11H14FNS/c1-7-4-11(13)10-5-9(12)3-2-8(10)6-14-7/h2-3,5,7,11H,4,6,13H2,1H3/t7?,11-/m1/s1.
What are the key properties of (5R)-7-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
(5R)-7-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine has a molecular weight of 211.30 g/mol, XLogP of 2.85, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is sourced from PubChem (CID 82889661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).