3-fluoro-4-[1-[(3-hydroxythiolan-3-yl)methylamino]ethyl]benzonitrile

C14H17FN2OS — CID 110028647

IUPAC3-fluoro-4-[1-[(3-hydroxythiolan-3-yl)methylamino]ethyl]benzonitrile
SMILESCC(NCC1(O)CCSC1)c1ccc(C#N)cc1F
InChIInChI=1S/C14H17FN2OS/c1-10(17-8-14(18)4-5-19-9-14)12-3-2-11(7-16)6-13(12)15/h2-3,6,10,17-18H,4-5,8-9H2,1H3
InChIKeyGAMQURLRDOSGBZ-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.22
Rot. Bonds4

About 3-fluoro-4-[1-[(3-hydroxythiolan-3-yl)methylamino]ethyl]benzonitrile

3-fluoro-4-[1-[(3-hydroxythiolan-3-yl)methylamino]ethyl]benzonitrile (PubChem CID 110028647) has the molecular formula C14H17FN2OS and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-fluoro-4-[1-[(3-hydroxythiolan-3-yl)methylamino]ethyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[1-[(3-hydroxythiolan-3-yl)methylamino]ethyl]benzonitrile
PubChem CID110028647
Molecular FormulaC14H17FN2OS
Molecular Weight280.37 g/mol
Exact Mass280.10
IUPAC Name3-fluoro-4-[1-[(3-hydroxythiolan-3-yl)methylamino]ethyl]benzonitrile
SMILESCC(NCC1(O)CCSC1)c1ccc(C#N)cc1F
InChIInChI=1S/C14H17FN2OS/c1-10(17-8-14(18)4-5-19-9-14)12-3-2-11(7-16)6-13(12)15/h2-3,6,10,17-18H,4-5,8-9H2,1H3
InChIKeyGAMQURLRDOSGBZ-UHFFFAOYSA-N
XLogP2.22
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-[[[(1R)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]methyl]thiolan-3-ol
CID 97233124
4-[1-[(2-ethyl-4-hydroxybutyl)amino]ethyl]-3-fluorobenzonitrile
CID 110028651
4-[1-[(2,2-diethyl-4-hydroxybutyl)amino]ethyl]-3-fluorobenzonitrile
CID 110028645
3-fluoro-4-[1-[(2-hydroxy-2,3-dimethylpentyl)amino]ethyl]benzonitrile
CID 110028608
3-fluoro-4-(1-hydroxyethyl)benzonitrile
CID 130733695
4-[1-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]ethyl]-3-fluorobenzonitrile
CID 110028596
1-[[1-(2,5-difluorophenyl)ethylamino]methyl]cyclopentan-1-ol
CID 65105414
3-fluoro-4-[1-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]benzonitrile
CID 110028593
4-[1-[(4-hydroxyoxan-4-yl)methylamino]ethyl]benzonitrile
CID 81131112
3-(4-cyanophenyl)-N-[(3-hydroxythiolan-3-yl)methyl]propanamide
CID 111596950
1-[[1-(4-fluoro-2-hydroxyphenyl)ethylamino]methyl]cycloheptan-1-ol
CID 65123420
4-[1-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-3-fluorobenzonitrile
CID 110028663

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[1-[(3-hydroxythiolan-3-yl)methylamino]ethyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[1-[(3-hydroxythiolan-3-yl)methylamino]ethyl]benzonitrile (CID 110028647) is 3-fluoro-4-[1-[(3-hydroxythiolan-3-yl)methylamino]ethyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[1-[(3-hydroxythiolan-3-yl)methylamino]ethyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[1-[(3-hydroxythiolan-3-yl)methylamino]ethyl]benzonitrile is CC(NCC1(O)CCSC1)c1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-[1-[(3-hydroxythiolan-3-yl)methylamino]ethyl]benzonitrile?
The InChIKey is GAMQURLRDOSGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2OS/c1-10(17-8-14(18)4-5-19-9-14)12-3-2-11(7-16)6-13(12)15/h2-3,6,10,17-18H,4-5,8-9H2,1H3.
What are the key properties of 3-fluoro-4-[1-[(3-hydroxythiolan-3-yl)methylamino]ethyl]benzonitrile?
3-fluoro-4-[1-[(3-hydroxythiolan-3-yl)methylamino]ethyl]benzonitrile has a molecular weight of 280.37 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[1-[(3-hydroxythiolan-3-yl)methylamino]ethyl]benzonitrile is sourced from PubChem (CID 110028647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).