N-[(3-bromo-4-fluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine

C17H19BrFNS — CID 79722120

IUPACN-[(3-bromo-4-fluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(F)c(Br)c1)c1cc2c(s1)CCCC2
InChIInChI=1S/C17H19BrFNS/c1-2-20-17(12-7-8-14(19)13(18)9-12)16-10-11-5-3-4-6-15(11)21-16/h7-10,17,20H,2-6H2,1H3
InChIKeyMWZJGQLHHAYXPP-UHFFFAOYSA-N
MW368.32 g/mol
LogP5.23
Rot. Bonds4

About N-[(3-bromo-4-fluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine

N-[(3-bromo-4-fluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine (PubChem CID 79722120) has the molecular formula C17H19BrFNS and a molecular weight of 368.32 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine
PubChem CID79722120
Molecular FormulaC17H19BrFNS
Molecular Weight368.32 g/mol
Exact Mass367.04
IUPAC NameN-[(3-bromo-4-fluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(F)c(Br)c1)c1cc2c(s1)CCCC2
InChIInChI=1S/C17H19BrFNS/c1-2-20-17(12-7-8-14(19)13(18)9-12)16-10-11-5-3-4-6-15(11)21-16/h7-10,17,20H,2-6H2,1H3
InChIKeyMWZJGQLHHAYXPP-UHFFFAOYSA-N
XLogP5.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.32
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3,4-difluorophenyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]ethanamine
CID 43491299
N-[5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl(2,3-dihydro-1H-inden-5-yl)methyl]ethanamine
CID 43491715
N-[(3-bromo-4-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 80536183
N-[(3-bromo-4-fluorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]ethanamine
CID 61331208
N-[(4-bromo-3-chloro-2-fluorophenyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]ethanamine
CID 106764437
N-[1-benzothiophen-2-yl-(3-bromo-4-fluorophenyl)methyl]ethanamine
CID 79722957
1-(3-bromo-4-fluorophenyl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)ethanamine
CID 61207226
N-[(4-chlorophenyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]propan-1-amine
CID 43494735
2-(3-bromo-4-fluorophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanol
CID 115779669
N-[(2,5-dibromothiophen-3-yl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]ethanamine
CID 43493157
N-[(3-bromo-4-fluorophenyl)-(3-bromophenyl)methyl]ethanamine
CID 79747194
N-[5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-(4-fluoro-2-methylphenyl)methyl]ethanamine
CID 115852558

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine (CID 79722120) is N-[(3-bromo-4-fluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine is CCNC(c1ccc(F)c(Br)c1)c1cc2c(s1)CCCC2.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine?
The InChIKey is MWZJGQLHHAYXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNS/c1-2-20-17(12-7-8-14(19)13(18)9-12)16-10-11-5-3-4-6-15(11)21-16/h7-10,17,20H,2-6H2,1H3.
What are the key properties of N-[(3-bromo-4-fluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine?
N-[(3-bromo-4-fluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine has a molecular weight of 368.32 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 79722120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).