5-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]thiophene-3-carbonitrile

C14H13FN2S — CID 81380013

IUPAC5-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]thiophene-3-carbonitrile
SMILESC[C@@H](NCc1cc(C#N)cs1)c1ccccc1F
InChIInChI=1S/C14H13FN2S/c1-10(13-4-2-3-5-14(13)15)17-8-12-6-11(7-16)9-18-12/h2-6,9-10,17H,8H2,1H3/t10-/m1/s1
InChIKeyLHITXUYTBIXMPZ-SNVBAGLBSA-N
MW260.34 g/mol
LogP3.61
Rot. Bonds4

About 5-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]thiophene-3-carbonitrile

5-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]thiophene-3-carbonitrile (PubChem CID 81380013) has the molecular formula C14H13FN2S and a molecular weight of 260.34 g/mol. Its IUPAC name is 5-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]thiophene-3-carbonitrile
PubChem CID81380013
Molecular FormulaC14H13FN2S
Molecular Weight260.34 g/mol
Exact Mass260.08
IUPAC Name5-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]thiophene-3-carbonitrile
SMILESC[C@@H](NCc1cc(C#N)cs1)c1ccccc1F
InChIInChI=1S/C14H13FN2S/c1-10(13-4-2-3-5-14(13)15)17-8-12-6-11(7-16)9-18-12/h2-6,9-10,17H,8H2,1H3/t10-/m1/s1
InChIKeyLHITXUYTBIXMPZ-SNVBAGLBSA-N
XLogP3.61
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[1-(2-methoxyphenyl)ethylamino]methyl]thiophene-3-carbonitrile
CID 79545419
3-[[1-(2-fluorophenyl)ethylamino]methyl]benzonitrile
CID 42914218
5-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]thiophene-2-carbonitrile
CID 113481612
5-[(2-propan-2-ylanilino)methyl]thiophene-3-carbonitrile
CID 79605584
5-[[(3-methyl-1-phenylbutyl)amino]methyl]thiophene-3-carbonitrile
CID 79544750
5-[(1-phenylpropylamino)methyl]thiophene-3-carbonitrile
CID 79553082
5-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]thiophene-3-carbonitrile
CID 81376652
5-[(4-methylpentan-2-ylamino)methyl]thiophene-3-carbonitrile
CID 79614341
3-[[(1R)-1-(2-fluorophenyl)ethyl]amino]propanenitrile
CID 28728329
5-[(1-phenylbutylamino)methyl]thiophene-3-carbonitrile
CID 79545043
5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]thiophene-3-carbonitrile
CID 79614141
5-[(2-methylsulfanylanilino)methyl]thiophene-3-carbonitrile
CID 79614263

Frequently Asked Questions

What is the IUPAC name of 5-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]thiophene-3-carbonitrile (CID 81380013) is 5-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]thiophene-3-carbonitrile is C[C@@H](NCc1cc(C#N)cs1)c1ccccc1F.
What is the InChIKey of 5-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]thiophene-3-carbonitrile?
The InChIKey is LHITXUYTBIXMPZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H13FN2S/c1-10(13-4-2-3-5-14(13)15)17-8-12-6-11(7-16)9-18-12/h2-6,9-10,17H,8H2,1H3/t10-/m1/s1.
What are the key properties of 5-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]thiophene-3-carbonitrile?
5-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]thiophene-3-carbonitrile has a molecular weight of 260.34 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 81380013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).