2-fluoro-5-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]benzonitrile

C14H13FN2OS — CID 106434833

IUPAC2-fluoro-5-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]benzonitrile
SMILESN#Cc1cc(CNCC(O)c2ccsc2)ccc1F
InChIInChI=1S/C14H13FN2OS/c15-13-2-1-10(5-12(13)6-16)7-17-8-14(18)11-3-4-19-9-11/h1-5,9,14,17-18H,7-8H2
InChIKeyIITXLFRMCYPPHM-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.58
Rot. Bonds5

About 2-fluoro-5-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]benzonitrile

2-fluoro-5-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]benzonitrile (PubChem CID 106434833) has the molecular formula C14H13FN2OS and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-fluoro-5-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]benzonitrile
PubChem CID106434833
Molecular FormulaC14H13FN2OS
Molecular Weight276.34 g/mol
Exact Mass276.07
IUPAC Name2-fluoro-5-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]benzonitrile
SMILESN#Cc1cc(CNCC(O)c2ccsc2)ccc1F
InChIInChI=1S/C14H13FN2OS/c15-13-2-1-10(5-12(13)6-16)7-17-8-14(18)11-3-4-19-9-11/h1-5,9,14,17-18H,7-8H2
InChIKeyIITXLFRMCYPPHM-UHFFFAOYSA-N
XLogP2.58
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-chloro-2-fluorophenyl)methylamino]-1-thiophen-3-ylethanol
CID 113334906
2-fluoro-5-[[(2-hydroxy-4,4-dimethylpentyl)amino]methyl]benzonitrile
CID 107880610
2-[(2-methylquinolin-6-yl)methylamino]-1-thiophen-3-ylethanol
CID 102609668
2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-thiophen-3-ylethanol
CID 103823528
1-thiophen-3-yl-2-[(4-trimethylsilylphenyl)methylamino]ethanol
CID 106435058
2-[(4-cyclopropylphenyl)methylamino]-1-thiophen-3-ylethanol
CID 106434767
2-[[4-(2,2-difluoroethoxy)phenyl]methylamino]-1-thiophen-3-ylethanol
CID 111467090
1-thiophen-3-yl-2-[[3-(trifluoromethoxy)phenyl]methylamino]ethanol
CID 103685294
2-[(5-fluoro-2-methylphenyl)methylamino]-1-thiophen-3-ylethanol
CID 103943964
2-[(6-methyl-3-pyridinyl)methylamino]-1-thiophen-3-ylethanol
CID 104755790
2-[(4-propan-2-yloxyphenyl)methylamino]-1-thiophen-3-ylethanol
CID 103685321
2-(2-fluoroethylamino)-1-thiophen-3-ylethanol
CID 106435014

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]benzonitrile (CID 106434833) is 2-fluoro-5-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]benzonitrile is N#Cc1cc(CNCC(O)c2ccsc2)ccc1F.
What is the InChIKey of 2-fluoro-5-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]benzonitrile?
The InChIKey is IITXLFRMCYPPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2OS/c15-13-2-1-10(5-12(13)6-16)7-17-8-14(18)11-3-4-19-9-11/h1-5,9,14,17-18H,7-8H2.
What are the key properties of 2-fluoro-5-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]benzonitrile?
2-fluoro-5-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]benzonitrile has a molecular weight of 276.34 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]benzonitrile is sourced from PubChem (CID 106434833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).