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

C16H18FNS — CID 62842289

IUPACN-[1-(3-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC(NC1CCCc2sccc21)c1cccc(F)c1
InChIInChI=1S/C16H18FNS/c1-11(12-4-2-5-13(17)10-12)18-15-6-3-7-16-14(15)8-9-19-16/h2,4-5,8-11,15,18H,3,6-7H2,1H3
InChIKeyKBAAWQJRJUYSLJ-UHFFFAOYSA-N
MW275.39 g/mol
LogP4.62
Rot. Bonds3

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

N-[1-(3-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 62842289) has the molecular formula C16H18FNS and a molecular weight of 275.39 g/mol. Its IUPAC name is N-[1-(3-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-[1-(3-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID62842289
Molecular FormulaC16H18FNS
Molecular Weight275.39 g/mol
Exact Mass275.11
IUPAC NameN-[1-(3-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC(NC1CCCc2sccc21)c1cccc(F)c1
InChIInChI=1S/C16H18FNS/c1-11(12-4-2-5-13(17)10-12)18-15-6-3-7-16-14(15)8-9-19-16/h2,4-5,8-11,15,18H,3,6-7H2,1H3
InChIKeyKBAAWQJRJUYSLJ-UHFFFAOYSA-N
XLogP4.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 54.62
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-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62842628
N-[1-(3-chloro-4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840260
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-[(1R)-1-pyridin-3-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 81405087
N-[(1S)-1-(3-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115466614
N-[(1S)-1-(3-fluorophenyl)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 81353260
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62841595
N-[1-(4-fluorophenyl)-2-methylpropyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62842649
N-[(1S)-1-(2-chlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 81376952

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-[1-(3-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 62842289) is N-[1-(3-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-[1-(3-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-[1-(3-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is CC(NC1CCCc2sccc21)c1cccc(F)c1.
What is the InChIKey of N-[1-(3-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is KBAAWQJRJUYSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNS/c1-11(12-4-2-5-13(17)10-12)18-15-6-3-7-16-14(15)8-9-19-16/h2,4-5,8-11,15,18H,3,6-7H2,1H3.
What are the key properties of N-[1-(3-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-[1-(3-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 275.39 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 62842289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).