N-[(3-bromo-2-fluorophenyl)-(2,3-dihydro-1-benzothiophen-2-yl)methyl]ethanamine

C17H17BrFNS — CID 106647961

IUPACN-[(3-bromo-2-fluorophenyl)-(2,3-dihydro-1-benzothiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1cccc(Br)c1F)C1Cc2ccccc2S1
InChIInChI=1S/C17H17BrFNS/c1-2-20-17(12-7-5-8-13(18)16(12)19)15-10-11-6-3-4-9-14(11)21-15/h3-9,15,17,20H,2,10H2,1H3
InChIKeyMRCNWMKLUHCXGY-UHFFFAOYSA-N
MW366.30 g/mol
LogP4.96
Rot. Bonds4

About N-[(3-bromo-2-fluorophenyl)-(2,3-dihydro-1-benzothiophen-2-yl)methyl]ethanamine

N-[(3-bromo-2-fluorophenyl)-(2,3-dihydro-1-benzothiophen-2-yl)methyl]ethanamine (PubChem CID 106647961) has the molecular formula C17H17BrFNS and a molecular weight of 366.30 g/mol. Its IUPAC name is N-[(3-bromo-2-fluorophenyl)-(2,3-dihydro-1-benzothiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-2-fluorophenyl)-(2,3-dihydro-1-benzothiophen-2-yl)methyl]ethanamine
PubChem CID106647961
Molecular FormulaC17H17BrFNS
Molecular Weight366.30 g/mol
Exact Mass365.02
IUPAC NameN-[(3-bromo-2-fluorophenyl)-(2,3-dihydro-1-benzothiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1cccc(Br)c1F)C1Cc2ccccc2S1
InChIInChI=1S/C17H17BrFNS/c1-2-20-17(12-7-5-8-13(18)16(12)19)15-10-11-6-3-4-9-14(11)21-15/h3-9,15,17,20H,2,10H2,1H3
InChIKeyMRCNWMKLUHCXGY-UHFFFAOYSA-N
XLogP4.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2,3-dihydro-1-benzothiophen-2-yl-(2-methylphenyl)methyl]ethanamine
CID 105094696
N-[2,3-dihydro-1-benzothiophen-2-yl-(4-fluorophenyl)methyl]ethanamine
CID 105088110
N-[2,3-dihydro-1-benzothiophen-2-yl-(3-fluoro-5-methylphenyl)methyl]ethanamine
CID 105170008
N-[2,3-dihydro-1-benzothiophen-2-yl-(5-fluoro-3-pyridinyl)methyl]ethanamine
CID 105102365
N-[(3-bromo-2-fluorophenyl)-cycloheptylmethyl]ethanamine
CID 106645693
1-(2,3-dihydro-1-benzothiophen-2-yl)-N-ethylpropan-1-amine
CID 105078795
N-[(3-chlorothiophen-2-yl)-(2,3-dihydro-1-benzothiophen-2-yl)methyl]ethanamine
CID 107361920
N-[2,3-dihydro-1-benzothiophen-2-yl(2,3-dihydrofuran-5-yl)methyl]ethanamine
CID 102652995
N-[2,3-dihydro-1-benzothiophen-2-yl-(3,4-dimethylphenyl)methyl]ethanamine
CID 105140323
N-[2,3-dihydro-1-benzothiophen-2-yl(pyridin-3-yl)methyl]ethanamine
CID 105098407
N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-bromo-2-fluorophenyl)methyl]propan-1-amine
CID 106645627
1-(2,3-dihydro-1-benzothiophen-2-yl)-N,2-diethylbutan-1-amine
CID 105168564

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2-fluorophenyl)-(2,3-dihydro-1-benzothiophen-2-yl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-2-fluorophenyl)-(2,3-dihydro-1-benzothiophen-2-yl)methyl]ethanamine (CID 106647961) is N-[(3-bromo-2-fluorophenyl)-(2,3-dihydro-1-benzothiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-2-fluorophenyl)-(2,3-dihydro-1-benzothiophen-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-2-fluorophenyl)-(2,3-dihydro-1-benzothiophen-2-yl)methyl]ethanamine is CCNC(c1cccc(Br)c1F)C1Cc2ccccc2S1.
What is the InChIKey of N-[(3-bromo-2-fluorophenyl)-(2,3-dihydro-1-benzothiophen-2-yl)methyl]ethanamine?
The InChIKey is MRCNWMKLUHCXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFNS/c1-2-20-17(12-7-5-8-13(18)16(12)19)15-10-11-6-3-4-9-14(11)21-15/h3-9,15,17,20H,2,10H2,1H3.
What are the key properties of N-[(3-bromo-2-fluorophenyl)-(2,3-dihydro-1-benzothiophen-2-yl)methyl]ethanamine?
N-[(3-bromo-2-fluorophenyl)-(2,3-dihydro-1-benzothiophen-2-yl)methyl]ethanamine has a molecular weight of 366.30 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2-fluorophenyl)-(2,3-dihydro-1-benzothiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 106647961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).