2-bromo-N-[2-(3,5-difluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C16H16BrF2NS — CID 82011512

IUPAC2-bromo-N-[2-(3,5-difluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFc1cc(F)cc(CCNC2CCCc3sc(Br)cc32)c1
InChIInChI=1S/C16H16BrF2NS/c17-16-9-13-14(2-1-3-15(13)21-16)20-5-4-10-6-11(18)8-12(19)7-10/h6-9,14,20H,1-5H2
InChIKeyFDLZCUILKIZZOZ-UHFFFAOYSA-N
MW372.28 g/mol
LogP5.00
Rot. Bonds4

About 2-bromo-N-[2-(3,5-difluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-bromo-N-[2-(3,5-difluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82011512) has the molecular formula C16H16BrF2NS and a molecular weight of 372.28 g/mol. Its IUPAC name is 2-bromo-N-[2-(3,5-difluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-bromo-N-[2-(3,5-difluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82011512
Molecular FormulaC16H16BrF2NS
Molecular Weight372.28 g/mol
Exact Mass371.02
IUPAC Name2-bromo-N-[2-(3,5-difluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFc1cc(F)cc(CCNC2CCCc3sc(Br)cc32)c1
InChIInChI=1S/C16H16BrF2NS/c17-16-9-13-14(2-1-3-15(13)21-16)20-5-4-10-6-11(18)8-12(19)7-10/h6-9,14,20H,1-5H2
InChIKeyFDLZCUILKIZZOZ-UHFFFAOYSA-N
XLogP5.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.28
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-bromo-N-[2-(3,5-difluorophenyl)ethyl]-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
(E)-N-benzyl-3-(5-bromothiophen-2-yl)prop-2-en-1-amine
CID 164668155
N-[(4-bromothiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine
CID 43400721
(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)-2-[5-[(2S)-1-methylpyrrolidin-2-yl]-2H-pyridin-1-yl]ethanamine
CID 149862185
1-[(5-Bromothiophen-2-yl)-(2,4-difluorophenyl)methyl]piperazine
CID 3322766
1-[(5-Bromothiophen-2-yl)-(2,4-difluorophenyl)methyl]-1,4-diazepane
CID 3338898
1-[(5-Bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 3411772
1-[(5-Bromothiophen-2-yl)-(3-fluorophenyl)methyl]-1,4-diazepane
CID 3524239
1-[(5-Bromothiophen-2-yl)-(2-fluorophenyl)methyl]-1,4-diazepane
CID 3742583

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(3,5-difluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-bromo-N-[2-(3,5-difluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82011512) is 2-bromo-N-[2-(3,5-difluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-bromo-N-[2-(3,5-difluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-bromo-N-[2-(3,5-difluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Fc1cc(F)cc(CCNC2CCCc3sc(Br)cc32)c1.
What is the InChIKey of 2-bromo-N-[2-(3,5-difluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is FDLZCUILKIZZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2NS/c17-16-9-13-14(2-1-3-15(13)21-16)20-5-4-10-6-11(18)8-12(19)7-10/h6-9,14,20H,1-5H2.
What are the key properties of 2-bromo-N-[2-(3,5-difluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-bromo-N-[2-(3,5-difluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 372.28 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(3,5-difluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82011512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).