2-bromo-N-[2-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C15H19BrF3NS — CID 82011038

IUPAC2-bromo-N-[2-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFC(F)(F)C1CCCCC1NC1CCCc2sc(Br)cc21
InChIInChI=1S/C15H19BrF3NS/c16-14-8-9-11(6-3-7-13(9)21-14)20-12-5-2-1-4-10(12)15(17,18)19/h8,10-12,20H,1-7H2
InChIKeyFPDCAMVDRIRGQI-UHFFFAOYSA-N
MW382.29 g/mol
LogP5.60
Rot. Bonds2

About 2-bromo-N-[2-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-bromo-N-[2-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82011038) has the molecular formula C15H19BrF3NS and a molecular weight of 382.29 g/mol. Its IUPAC name is 2-bromo-N-[2-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-bromo-N-[2-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82011038
Molecular FormulaC15H19BrF3NS
Molecular Weight382.29 g/mol
Exact Mass381.04
IUPAC Name2-bromo-N-[2-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFC(F)(F)C1CCCCC1NC1CCCc2sc(Br)cc21
InChIInChI=1S/C15H19BrF3NS/c16-14-8-9-11(6-3-7-13(9)21-14)20-12-5-2-1-4-10(12)15(17,18)19/h8,10-12,20H,1-7H2
InChIKeyFPDCAMVDRIRGQI-UHFFFAOYSA-N
XLogP5.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.29
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-bromo-N-[2-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine with MolForge

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Related Compounds

2-Bromo-6-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
CID 44447170
2-Bromo-6-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
CID 44447171
1-(2,2-difluoroethyl)-N-[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]piperidin-4-amine
CID 97602412
(5-Bromothiophen-2-ylmethyl)-[2-(3-fluorophenyl)-ethyl]-amine
CID 43400730
1-N-[1-(4-bromothiophen-2-yl)cyclohexyl]-4-(3,5-difluorophenyl)butane-1,3-diamine
CID 91253269
1-N-[1-(2,5-dibromothiophen-3-yl)cyclohexyl]-4-(3,5-difluorophenyl)butane-1,3-diamine
CID 143107864
N-[(5-bromothiophen-2-yl)methyl]-2-(4-fluorophenyl)ethanamine
CID 28441475
N-[(5-bromothiophen-2-yl)methyl]-2-(2-fluorophenyl)ethanamine
CID 28449876
(1R)-N-[(5-bromothiophen-2-yl)methyl]-1-(4-fluorophenyl)ethanamine
CID 28623497
(1S)-N-[(5-bromothiophen-2-yl)methyl]-1-(4-fluorophenyl)ethanamine
CID 28623500
(1R)-N-[(5-bromothiophen-2-yl)methyl]-1-(3-fluorophenyl)ethanamine
CID 28683102
(1S)-N-[(5-bromothiophen-2-yl)methyl]-1-(3-fluorophenyl)ethanamine
CID 28683104

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-bromo-N-[2-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82011038) is 2-bromo-N-[2-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-bromo-N-[2-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-bromo-N-[2-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is FC(F)(F)C1CCCCC1NC1CCCc2sc(Br)cc21.
What is the InChIKey of 2-bromo-N-[2-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is FPDCAMVDRIRGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrF3NS/c16-14-8-9-11(6-3-7-13(9)21-14)20-12-5-2-1-4-10(12)15(17,18)19/h8,10-12,20H,1-7H2.
What are the key properties of 2-bromo-N-[2-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-bromo-N-[2-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 382.29 g/mol, XLogP of 5.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82011038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).