N-[(3-fluoro-4-thiophen-3-ylphenyl)methyl]propan-1-amine

C14H16FNS — CID 81447253

IUPACN-[(3-fluoro-4-thiophen-3-ylphenyl)methyl]propan-1-amine
SMILESCCCNCc1ccc(-c2ccsc2)c(F)c1
InChIInChI=1S/C14H16FNS/c1-2-6-16-9-11-3-4-13(14(15)8-11)12-5-7-17-10-12/h3-5,7-8,10,16H,2,6,9H2,1H3
InChIKeyKPKWHRUDXHEZED-UHFFFAOYSA-N
MW249.35 g/mol
LogP4.05
Rot. Bonds5

About N-[(3-fluoro-4-thiophen-3-ylphenyl)methyl]propan-1-amine

N-[(3-fluoro-4-thiophen-3-ylphenyl)methyl]propan-1-amine (PubChem CID 81447253) has the molecular formula C14H16FNS and a molecular weight of 249.35 g/mol. Its IUPAC name is N-[(3-fluoro-4-thiophen-3-ylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-fluoro-4-thiophen-3-ylphenyl)methyl]propan-1-amine
PubChem CID81447253
Molecular FormulaC14H16FNS
Molecular Weight249.35 g/mol
Exact Mass249.10
IUPAC NameN-[(3-fluoro-4-thiophen-3-ylphenyl)methyl]propan-1-amine
SMILESCCCNCc1ccc(-c2ccsc2)c(F)c1
InChIInChI=1S/C14H16FNS/c1-2-6-16-9-11-3-4-13(14(15)8-11)12-5-7-17-10-12/h3-5,7-8,10,16H,2,6,9H2,1H3
InChIKeyKPKWHRUDXHEZED-UHFFFAOYSA-N
XLogP4.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[3-fluoro-4-(4-fluoro-3-methylphenyl)phenyl]methyl]propan-1-amine
CID 81447730
N-[[3-fluoro-4-(3-methylphenyl)phenyl]methyl]propan-1-amine
CID 81447432
N-[[4-(2,5-difluorophenyl)-3-fluorophenyl]methyl]propan-1-amine
CID 81446655
N-[[4-(1-ethylpyrazol-4-yl)-3-fluorophenyl]methyl]propan-1-amine
CID 81448151
CID 171637673
CID 171637673
N-[[3-fluoro-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]propan-1-amine
CID 106783983
N-[[4-(cyclopenten-1-yl)-3-fluorophenyl]methyl]propan-1-amine
CID 112749809
N-[[3-fluoro-4-(2-methylpyrazol-3-yl)phenyl]methyl]propan-1-amine
CID 81447351
N-[[4-(2-ethoxyphenyl)-3-fluorophenyl]methyl]propan-1-amine
CID 81432612
N-[[3-fluoro-4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]propan-1-amine
CID 81431993
N-[[4-fluoro-3-(3-methylthiophen-2-yl)phenyl]methyl]propan-1-amine
CID 79991631
N-[[3-fluoro-4-(3-propyltriazol-4-yl)phenyl]methyl]propan-1-amine
CID 114689873

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-thiophen-3-ylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-fluoro-4-thiophen-3-ylphenyl)methyl]propan-1-amine (CID 81447253) is N-[(3-fluoro-4-thiophen-3-ylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-fluoro-4-thiophen-3-ylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-fluoro-4-thiophen-3-ylphenyl)methyl]propan-1-amine is CCCNCc1ccc(-c2ccsc2)c(F)c1.
What is the InChIKey of N-[(3-fluoro-4-thiophen-3-ylphenyl)methyl]propan-1-amine?
The InChIKey is KPKWHRUDXHEZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNS/c1-2-6-16-9-11-3-4-13(14(15)8-11)12-5-7-17-10-12/h3-5,7-8,10,16H,2,6,9H2,1H3.
What are the key properties of N-[(3-fluoro-4-thiophen-3-ylphenyl)methyl]propan-1-amine?
N-[(3-fluoro-4-thiophen-3-ylphenyl)methyl]propan-1-amine has a molecular weight of 249.35 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-thiophen-3-ylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 81447253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).