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

C12H16FNS — CID 82886475

IUPACN-ethyl-9-fluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCCNC1CCSCc2c(F)cccc21
InChIInChI=1S/C12H16FNS/c1-2-14-12-6-7-15-8-10-9(12)4-3-5-11(10)13/h3-5,12,14H,2,6-8H2,1H3
InChIKeyRBCZFJNOXVPRQI-UHFFFAOYSA-N
MW225.33 g/mol
LogP3.11
Rot. Bonds2

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

N-ethyl-9-fluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (PubChem CID 82886475) has the molecular formula C12H16FNS and a molecular weight of 225.33 g/mol. Its IUPAC name is N-ethyl-9-fluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.

Molecular Properties

Compound NameN-ethyl-9-fluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
PubChem CID82886475
Molecular FormulaC12H16FNS
Molecular Weight225.33 g/mol
Exact Mass225.10
IUPAC NameN-ethyl-9-fluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCCNC1CCSCc2c(F)cccc21
InChIInChI=1S/C12H16FNS/c1-2-14-12-6-7-15-8-10-9(12)4-3-5-11(10)13/h3-5,12,14H,2,6-8H2,1H3
InChIKeyRBCZFJNOXVPRQI-UHFFFAOYSA-N
XLogP3.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Launch Full Analysis

Related Compounds

N-ethyl-9-fluoro-2,3,4,5-tetrahydro-1-benzothiepin-5-amine
CID 43539246
N-ethyl-6,9-dimethoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82886017
4-fluoro-N-propyl-2,3-dihydro-1H-inden-1-amine
CID 61383392
N-ethyl-4-methoxy-2,3-dihydro-1H-inden-1-amine
CID 61383418
N-ethyl-1-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82887770
4-bromo-N-ethyl-2,3-dihydro-1H-inden-1-amine
CID 63272138
N-[(4-ethylcyclohexyl)methyl]-4-fluoro-2,3-dihydro-1H-inden-1-amine
CID 83065498
8-bromo-N-ethyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43539442
N-[(1-ethylcyclopropyl)methyl]-4-fluoro-2,3-dihydro-1H-inden-1-amine
CID 113251346
1-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]pentan-3-ol
CID 113262785
9-fluoro-8-methoxy-N-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 104795831
4-fluoro-N-(3-methyl-2-propan-2-ylbutyl)-2,3-dihydro-1H-inden-1-amine
CID 102904112

Frequently Asked Questions

What is the IUPAC name of N-ethyl-9-fluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The IUPAC name of N-ethyl-9-fluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (CID 82886475) is N-ethyl-9-fluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.
What is the SMILES notation for N-ethyl-9-fluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The canonical SMILES for N-ethyl-9-fluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is CCNC1CCSCc2c(F)cccc21.
What is the InChIKey of N-ethyl-9-fluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The InChIKey is RBCZFJNOXVPRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNS/c1-2-14-12-6-7-15-8-10-9(12)4-3-5-11(10)13/h3-5,12,14H,2,6-8H2,1H3.
What are the key properties of N-ethyl-9-fluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
N-ethyl-9-fluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-amine has a molecular weight of 225.33 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-9-fluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is sourced from PubChem (CID 82886475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).