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

C15H19BrF3NS — CID 82010903

IUPAC2-bromo-N-[4-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFC(F)(F)C1CCC(NC2CCCc3sc(Br)cc32)CC1
InChIInChI=1S/C15H19BrF3NS/c16-14-8-11-12(2-1-3-13(11)21-14)20-10-6-4-9(5-7-10)15(17,18)19/h8-10,12,20H,1-7H2
InChIKeyZVUQLVLOOJCTMK-UHFFFAOYSA-N
MW382.29 g/mol
LogP5.60
Rot. Bonds2

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

2-bromo-N-[4-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82010903) has the molecular formula C15H19BrF3NS and a molecular weight of 382.29 g/mol. Its IUPAC name is 2-bromo-N-[4-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-bromo-N-[4-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82010903
Molecular FormulaC15H19BrF3NS
Molecular Weight382.29 g/mol
Exact Mass381.04
IUPAC Name2-bromo-N-[4-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFC(F)(F)C1CCC(NC2CCCc3sc(Br)cc32)CC1
InChIInChI=1S/C15H19BrF3NS/c16-14-8-11-12(2-1-3-13(11)21-14)20-10-6-4-9(5-7-10)15(17,18)19/h8-10,12,20H,1-7H2
InChIKeyZVUQLVLOOJCTMK-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-[4-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine with MolForge

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Related Compounds

2-Bromo-6-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
CID 44447171
1-N-[1-(2,5-dibromothiophen-3-yl)cyclohexyl]-4-(3,5-difluorophenyl)butane-1,3-diamine
CID 143107864
(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
N-[(5-bromothiophen-2-yl)methyl]-1-(4-fluorophenyl)ethanamine
CID 43180847
N-[(5-bromothiophen-2-yl)methyl]-1-(3-fluorophenyl)ethanamine
CID 43182689
N-[(5-bromothiophen-2-yl)methyl]-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 43223831
N-[(5-bromothiophen-2-yl)methyl]-1-(3,4-difluorophenyl)ethanamine
CID 43223871
N-[(5-bromothiophen-2-yl)methyl]-1-(2,4-difluorophenyl)ethanamine
CID 43224032
N-[(5-bromothiophen-2-yl)methyl]-1-(4-fluorophenyl)-2-methylpropan-1-amine
CID 43225770

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-bromo-N-[4-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82010903) is 2-bromo-N-[4-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-bromo-N-[4-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-bromo-N-[4-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is FC(F)(F)C1CCC(NC2CCCc3sc(Br)cc32)CC1.
What is the InChIKey of 2-bromo-N-[4-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is ZVUQLVLOOJCTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrF3NS/c16-14-8-11-12(2-1-3-13(11)21-14)20-10-6-4-9(5-7-10)15(17,18)19/h8-10,12,20H,1-7H2.
What are the key properties of 2-bromo-N-[4-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-bromo-N-[4-(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-[4-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82010903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).