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

C15H15ClFNS — CID 82686548

IUPAC2-chloro-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFc1ccc(CNC2CCCc3sc(Cl)cc32)cc1
InChIInChI=1S/C15H15ClFNS/c16-15-8-12-13(2-1-3-14(12)19-15)18-9-10-4-6-11(17)7-5-10/h4-8,13,18H,1-3,9H2
InChIKeyXTQAXAAQCVDGDB-UHFFFAOYSA-N
MW295.81 g/mol
LogP4.71
Rot. Bonds3

About 2-chloro-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-chloro-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82686548) has the molecular formula C15H15ClFNS and a molecular weight of 295.81 g/mol. Its IUPAC name is 2-chloro-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-chloro-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82686548
Molecular FormulaC15H15ClFNS
Molecular Weight295.81 g/mol
Exact Mass295.06
IUPAC Name2-chloro-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFc1ccc(CNC2CCCc3sc(Cl)cc32)cc1
InChIInChI=1S/C15H15ClFNS/c16-15-8-12-13(2-1-3-14(12)19-15)18-9-10-4-6-11(17)7-5-10/h4-8,13,18H,1-3,9H2
InChIKeyXTQAXAAQCVDGDB-UHFFFAOYSA-N
XLogP4.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-bromo-2-fluorophenyl)methyl]-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690319
2-chloro-N-[(4-ethylphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 106899450
4-[[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]methyl]benzonitrile
CID 81251848
N-[(4-ethylphenyl)methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 106899394
2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690585
2-chloro-N-[(2-methylpyrazol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690634
4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butan-1-ol
CID 106840669
4-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]benzonitrile
CID 82689880
2-chloro-N-(2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686284
2-chloro-N-(2-methylprop-2-enyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 114615539
2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetamide
CID 82686236
2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82689889

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-chloro-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82686548) is 2-chloro-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-chloro-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-chloro-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Fc1ccc(CNC2CCCc3sc(Cl)cc32)cc1.
What is the InChIKey of 2-chloro-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is XTQAXAAQCVDGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFNS/c16-15-8-12-13(2-1-3-14(12)19-15)18-9-10-4-6-11(17)7-5-10/h4-8,13,18H,1-3,9H2.
What are the key properties of 2-chloro-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-chloro-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 295.81 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82686548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).