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

C18H22FNS — CID 105092848

IUPACN-[(3-fluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(F)c1)C1CCCc2sccc21
InChIInChI=1S/C18H22FNS/c1-2-10-20-18(13-5-3-6-14(19)12-13)16-7-4-8-17-15(16)9-11-21-17/h3,5-6,9,11-12,16,18,20H,2,4,7-8,10H2,1H3
InChIKeyXUSNSQLLYBXINP-UHFFFAOYSA-N
MW303.45 g/mol
LogP5.05
Rot. Bonds5

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

N-[(3-fluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]propan-1-amine (PubChem CID 105092848) has the molecular formula C18H22FNS and a molecular weight of 303.45 g/mol. Its IUPAC name is N-[(3-fluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-fluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]propan-1-amine
PubChem CID105092848
Molecular FormulaC18H22FNS
Molecular Weight303.45 g/mol
Exact Mass303.15
IUPAC NameN-[(3-fluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(F)c1)C1CCCc2sccc21
InChIInChI=1S/C18H22FNS/c1-2-10-20-18(13-5-3-6-14(19)12-13)16-7-4-8-17-15(16)9-11-21-17/h3,5-6,9,11-12,16,18,20H,2,4,7-8,10H2,1H3
InChIKeyXUSNSQLLYBXINP-UHFFFAOYSA-N
XLogP5.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.45
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-fluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]propan-1-amine (CID 105092848) is N-[(3-fluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-fluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-fluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]propan-1-amine is CCCNC(c1cccc(F)c1)C1CCCc2sccc21.
What is the InChIKey of N-[(3-fluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]propan-1-amine?
The InChIKey is XUSNSQLLYBXINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNS/c1-2-10-20-18(13-5-3-6-14(19)12-13)16-7-4-8-17-15(16)9-11-21-17/h3,5-6,9,11-12,16,18,20H,2,4,7-8,10H2,1H3.
What are the key properties of N-[(3-fluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]propan-1-amine?
N-[(3-fluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]propan-1-amine has a molecular weight of 303.45 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 105092848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).