5-[[2-(3-fluorophenyl)ethylamino]methyl]thiophene-3-carbonitrile

C14H13FN2S — CID 79544897

IUPAC5-[[2-(3-fluorophenyl)ethylamino]methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNCCc2cccc(F)c2)c1
InChIInChI=1S/C14H13FN2S/c15-13-3-1-2-11(6-13)4-5-17-9-14-7-12(8-16)10-18-14/h1-3,6-7,10,17H,4-5,9H2
InChIKeyRNMSLCFSHVMPRN-UHFFFAOYSA-N
MW260.34 g/mol
LogP3.09
Rot. Bonds5

About 5-[[2-(3-fluorophenyl)ethylamino]methyl]thiophene-3-carbonitrile

5-[[2-(3-fluorophenyl)ethylamino]methyl]thiophene-3-carbonitrile (PubChem CID 79544897) has the molecular formula C14H13FN2S and a molecular weight of 260.34 g/mol. Its IUPAC name is 5-[[2-(3-fluorophenyl)ethylamino]methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[[2-(3-fluorophenyl)ethylamino]methyl]thiophene-3-carbonitrile
PubChem CID79544897
Molecular FormulaC14H13FN2S
Molecular Weight260.34 g/mol
Exact Mass260.08
IUPAC Name5-[[2-(3-fluorophenyl)ethylamino]methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNCCc2cccc(F)c2)c1
InChIInChI=1S/C14H13FN2S/c15-13-3-1-2-11(6-13)4-5-17-9-14-7-12(8-16)10-18-14/h1-3,6-7,10,17H,4-5,9H2
InChIKeyRNMSLCFSHVMPRN-UHFFFAOYSA-N
XLogP3.09
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-(3-methoxyphenyl)ethylamino]methyl]thiophene-3-carbonitrile
CID 103724162
5-[(2-pyridin-4-ylethylamino)methyl]thiophene-3-carbonitrile
CID 79614452
5-[[(4-fluorophenyl)methylamino]methyl]thiophene-3-carbonitrile
CID 79545257
2-fluoro-5-[[2-(3-fluorophenyl)ethylamino]methyl]benzonitrile
CID 107880070
5-[(2,2-difluoroethylamino)methyl]thiophene-3-carbonitrile
CID 115405928
2,2,2-trifluoro-N-[2-(3-fluorophenyl)ethyl]ethanamine
CID 43566240
5-[[2-(2,2-difluoroethoxy)ethylamino]methyl]thiophene-3-carbonitrile
CID 103081001
5-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]thiophene-3-carbonitrile
CID 79545191
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine
CID 102831664
5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]thiophene-3-carbonitrile
CID 79552851
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine
CID 102831662
5-[[2-(cyclopenten-1-yl)ethylamino]methyl]thiophene-3-carbonitrile
CID 115762936

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3-fluorophenyl)ethylamino]methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[[2-(3-fluorophenyl)ethylamino]methyl]thiophene-3-carbonitrile (CID 79544897) is 5-[[2-(3-fluorophenyl)ethylamino]methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[[2-(3-fluorophenyl)ethylamino]methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[[2-(3-fluorophenyl)ethylamino]methyl]thiophene-3-carbonitrile is N#Cc1csc(CNCCc2cccc(F)c2)c1.
What is the InChIKey of 5-[[2-(3-fluorophenyl)ethylamino]methyl]thiophene-3-carbonitrile?
The InChIKey is RNMSLCFSHVMPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2S/c15-13-3-1-2-11(6-13)4-5-17-9-14-7-12(8-16)10-18-14/h1-3,6-7,10,17H,4-5,9H2.
What are the key properties of 5-[[2-(3-fluorophenyl)ethylamino]methyl]thiophene-3-carbonitrile?
5-[[2-(3-fluorophenyl)ethylamino]methyl]thiophene-3-carbonitrile has a molecular weight of 260.34 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3-fluorophenyl)ethylamino]methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 79544897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).