2-(1-benzothiophen-3-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine

C17H21F2NS — CID 105116915

IUPAC2-(1-benzothiophen-3-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine
SMILESCNC(Cc1csc2ccccc12)C1CCC(F)(F)CC1
InChIInChI=1S/C17H21F2NS/c1-20-15(12-6-8-17(18,19)9-7-12)10-13-11-21-16-5-3-2-4-14(13)16/h2-5,11-12,15,20H,6-10H2,1H3
InChIKeyMCFFQLRLADCZFP-UHFFFAOYSA-N
MW309.42 g/mol
LogP4.86
Rot. Bonds4

About 2-(1-benzothiophen-3-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine

2-(1-benzothiophen-3-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine (PubChem CID 105116915) has the molecular formula C17H21F2NS and a molecular weight of 309.42 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine
PubChem CID105116915
Molecular FormulaC17H21F2NS
Molecular Weight309.42 g/mol
Exact Mass309.14
IUPAC Name2-(1-benzothiophen-3-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine
SMILESCNC(Cc1csc2ccccc12)C1CCC(F)(F)CC1
InChIInChI=1S/C17H21F2NS/c1-20-15(12-6-8-17(18,19)9-7-12)10-13-11-21-16-5-3-2-4-14(13)16/h2-5,11-12,15,20H,6-10H2,1H3
InChIKeyMCFFQLRLADCZFP-UHFFFAOYSA-N
XLogP4.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1-benzothiophen-3-yl)-2-cyclopentyl-N-methylpropan-1-amine
CID 112569750
1-(1-benzothiophen-3-yl)-N-methylbutan-2-amine
CID 63738839
2-(1-benzothiophen-3-yl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine
CID 115823929
2-(1-benzothiophen-3-yl)-1-(4-propan-2-ylcyclohexyl)ethanamine
CID 65424756
2-(4-bromothiophen-2-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine
CID 105139327
2-(3-chloro-2-fluorophenyl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine
CID 102867266
3-(1-benzothiophen-3-yl)-1-cyclopropyl-1-ethoxy-N-methylpropan-2-amine
CID 116723414
2-(1-benzothiophen-3-yl)-1-(1,4-dioxan-2-yl)-N-methylethanamine
CID 65352423
2-(1-benzothiophen-3-yl)-N-methyl-1-(1,4-oxathian-2-yl)ethanamine
CID 79963628
3-(1-benzothiophen-3-yl)-N,2-dimethylpropan-1-amine
CID 63739036
1-(1-benzothiophen-3-yl)propan-2-ol
CID 63738111
[2-(1-benzothiophen-3-yl)-1-(2,2,3,3-tetramethylcyclopropyl)ethyl]hydrazine
CID 105291757

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine?
The IUPAC name of 2-(1-benzothiophen-3-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine (CID 105116915) is 2-(1-benzothiophen-3-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine is CNC(Cc1csc2ccccc12)C1CCC(F)(F)CC1.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine?
The InChIKey is MCFFQLRLADCZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NS/c1-20-15(12-6-8-17(18,19)9-7-12)10-13-11-21-16-5-3-2-4-14(13)16/h2-5,11-12,15,20H,6-10H2,1H3.
What are the key properties of 2-(1-benzothiophen-3-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine?
2-(1-benzothiophen-3-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine has a molecular weight of 309.42 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine is sourced from PubChem (CID 105116915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).