N-[(4-fluoro-3-thiophen-2-ylphenyl)methyl]-1-(1-methylpyrrolidin-3-yl)methanamine

C17H21FN2S — CID 61103811

IUPACN-[(4-fluoro-3-thiophen-2-ylphenyl)methyl]-1-(1-methylpyrrolidin-3-yl)methanamine
SMILESCN1CCC(CNCc2ccc(F)c(-c3cccs3)c2)C1
InChIInChI=1S/C17H21FN2S/c1-20-7-6-14(12-20)11-19-10-13-4-5-16(18)15(9-13)17-3-2-8-21-17/h2-5,8-9,14,19H,6-7,10-12H2,1H3
InChIKeyRRNMTBCXYXTIQM-UHFFFAOYSA-N
MW304.43 g/mol
LogP3.60
Rot. Bonds5

About N-[(4-fluoro-3-thiophen-2-ylphenyl)methyl]-1-(1-methylpyrrolidin-3-yl)methanamine

N-[(4-fluoro-3-thiophen-2-ylphenyl)methyl]-1-(1-methylpyrrolidin-3-yl)methanamine (PubChem CID 61103811) has the molecular formula C17H21FN2S and a molecular weight of 304.43 g/mol. Its IUPAC name is N-[(4-fluoro-3-thiophen-2-ylphenyl)methyl]-1-(1-methylpyrrolidin-3-yl)methanamine.

Molecular Properties

Compound NameN-[(4-fluoro-3-thiophen-2-ylphenyl)methyl]-1-(1-methylpyrrolidin-3-yl)methanamine
PubChem CID61103811
Molecular FormulaC17H21FN2S
Molecular Weight304.43 g/mol
Exact Mass304.14
IUPAC NameN-[(4-fluoro-3-thiophen-2-ylphenyl)methyl]-1-(1-methylpyrrolidin-3-yl)methanamine
SMILESCN1CCC(CNCc2ccc(F)c(-c3cccs3)c2)C1
InChIInChI=1S/C17H21FN2S/c1-20-7-6-14(12-20)11-19-10-13-4-5-16(18)15(9-13)17-3-2-8-21-17/h2-5,8-9,14,19H,6-7,10-12H2,1H3
InChIKeyRRNMTBCXYXTIQM-UHFFFAOYSA-N
XLogP3.60
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-3-thiophen-2-ylphenyl)methyl]-1-(1-methylpyrrolidin-3-yl)methanamine?
The IUPAC name of N-[(4-fluoro-3-thiophen-2-ylphenyl)methyl]-1-(1-methylpyrrolidin-3-yl)methanamine (CID 61103811) is N-[(4-fluoro-3-thiophen-2-ylphenyl)methyl]-1-(1-methylpyrrolidin-3-yl)methanamine.
What is the SMILES notation for N-[(4-fluoro-3-thiophen-2-ylphenyl)methyl]-1-(1-methylpyrrolidin-3-yl)methanamine?
The canonical SMILES for N-[(4-fluoro-3-thiophen-2-ylphenyl)methyl]-1-(1-methylpyrrolidin-3-yl)methanamine is CN1CCC(CNCc2ccc(F)c(-c3cccs3)c2)C1.
What is the InChIKey of N-[(4-fluoro-3-thiophen-2-ylphenyl)methyl]-1-(1-methylpyrrolidin-3-yl)methanamine?
The InChIKey is RRNMTBCXYXTIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2S/c1-20-7-6-14(12-20)11-19-10-13-4-5-16(18)15(9-13)17-3-2-8-21-17/h2-5,8-9,14,19H,6-7,10-12H2,1H3.
What are the key properties of N-[(4-fluoro-3-thiophen-2-ylphenyl)methyl]-1-(1-methylpyrrolidin-3-yl)methanamine?
N-[(4-fluoro-3-thiophen-2-ylphenyl)methyl]-1-(1-methylpyrrolidin-3-yl)methanamine has a molecular weight of 304.43 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-3-thiophen-2-ylphenyl)methyl]-1-(1-methylpyrrolidin-3-yl)methanamine is sourced from PubChem (CID 61103811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).