N-[1-(3-chloro-4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C16H17ClFNS — CID 62840260

IUPACN-[1-(3-chloro-4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC(NC1CCCc2sccc21)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H17ClFNS/c1-10(11-5-6-14(18)13(17)9-11)19-15-3-2-4-16-12(15)7-8-20-16/h5-10,15,19H,2-4H2,1H3
InChIKeyXHGNDPNKULCCOI-UHFFFAOYSA-N
MW309.84 g/mol
LogP5.27
Rot. Bonds3

About N-[1-(3-chloro-4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

N-[1-(3-chloro-4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 62840260) has the molecular formula C16H17ClFNS and a molecular weight of 309.84 g/mol. Its IUPAC name is N-[1-(3-chloro-4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-[1-(3-chloro-4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID62840260
Molecular FormulaC16H17ClFNS
Molecular Weight309.84 g/mol
Exact Mass309.08
IUPAC NameN-[1-(3-chloro-4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC(NC1CCCc2sccc21)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H17ClFNS/c1-10(11-5-6-14(18)13(17)9-11)19-15-3-2-4-16-12(15)7-8-20-16/h5-10,15,19H,2-4H2,1H3
InChIKeyXHGNDPNKULCCOI-UHFFFAOYSA-N
XLogP5.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.84
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1S)-1-(3-chlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 81366575
N-[(1R)-1-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 81351326
N-[1-(3-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62842289
N-[1-(3,4-dimethylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62841811
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840259
N-(1-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62842628
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62841595
N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 55122390
N-[(1S)-1-(2-chlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 81376952
4-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]benzonitrile
CID 62842476
N-[1-(4-fluorophenyl)-2-methylpropyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62842649
2-bromo-N-[1-(3,4-dichlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687127

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-[1-(3-chloro-4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 62840260) is N-[1-(3-chloro-4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-[1-(3-chloro-4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-[1-(3-chloro-4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is CC(NC1CCCc2sccc21)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[1-(3-chloro-4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is XHGNDPNKULCCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNS/c1-10(11-5-6-14(18)13(17)9-11)19-15-3-2-4-16-12(15)7-8-20-16/h5-10,15,19H,2-4H2,1H3.
What are the key properties of N-[1-(3-chloro-4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-[1-(3-chloro-4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 309.84 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 62840260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).