4-[2-amino-1-(5-methylthiophen-2-yl)butoxy]-3-fluorobenzonitrile

C16H17FN2OS — CID 107670285

IUPAC4-[2-amino-1-(5-methylthiophen-2-yl)butoxy]-3-fluorobenzonitrile
SMILESCCC(N)C(Oc1ccc(C#N)cc1F)c1ccc(C)s1
InChIInChI=1S/C16H17FN2OS/c1-3-13(19)16(15-7-4-10(2)21-15)20-14-6-5-11(9-18)8-12(14)17/h4-8,13,16H,3,19H2,1-2H3
InChIKeyJGSCAEGJFVRWDY-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.92
Rot. Bonds5

About 4-[2-amino-1-(5-methylthiophen-2-yl)butoxy]-3-fluorobenzonitrile

4-[2-amino-1-(5-methylthiophen-2-yl)butoxy]-3-fluorobenzonitrile (PubChem CID 107670285) has the molecular formula C16H17FN2OS and a molecular weight of 304.39 g/mol. Its IUPAC name is 4-[2-amino-1-(5-methylthiophen-2-yl)butoxy]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-amino-1-(5-methylthiophen-2-yl)butoxy]-3-fluorobenzonitrile
PubChem CID107670285
Molecular FormulaC16H17FN2OS
Molecular Weight304.39 g/mol
Exact Mass304.10
IUPAC Name4-[2-amino-1-(5-methylthiophen-2-yl)butoxy]-3-fluorobenzonitrile
SMILESCCC(N)C(Oc1ccc(C#N)cc1F)c1ccc(C)s1
InChIInChI=1S/C16H17FN2OS/c1-3-13(19)16(15-7-4-10(2)21-15)20-14-6-5-11(9-18)8-12(14)17/h4-8,13,16H,3,19H2,1-2H3
InChIKeyJGSCAEGJFVRWDY-UHFFFAOYSA-N
XLogP3.92
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-amino-1-pyridin-2-ylbutoxy)-3-fluorobenzonitrile
CID 107670268
1-(4-bromo-2-methylphenoxy)-1-(5-bromothiophen-2-yl)butan-2-amine
CID 63461975
3-fluoro-4-(2-methylbutoxy)benzonitrile
CID 103792131
4-[2-(1-aminopropyl)phenoxy]-3-fluorobenzonitrile
CID 107665508
3-fluoro-4-(2,2,2-trifluoroethoxy)benzonitrile
CID 14774191
3-fluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzonitrile
CID 102722144
3-fluoro-4-(4-oxopentan-2-yloxy)benzonitrile
CID 107666517
1-(5-fluoro-2-methylphenoxy)-1-(5-methylthiophen-2-yl)propan-2-amine
CID 102980600
4-[(5-ethylthiophen-2-yl)methoxy]-3-fluorobenzonitrile
CID 107670432
2-(4-cyano-2-fluorophenoxy)-N-(ethylcarbamoyl)propanamide
CID 107670449
1-(4-bromothiophen-2-yl)-1-(2,5-difluorophenoxy)butan-2-amine
CID 63268698
1-(2-fluoro-5-methylphenoxy)-1-(4-methylphenyl)butan-2-amine
CID 64855572

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-1-(5-methylthiophen-2-yl)butoxy]-3-fluorobenzonitrile?
The IUPAC name of 4-[2-amino-1-(5-methylthiophen-2-yl)butoxy]-3-fluorobenzonitrile (CID 107670285) is 4-[2-amino-1-(5-methylthiophen-2-yl)butoxy]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[2-amino-1-(5-methylthiophen-2-yl)butoxy]-3-fluorobenzonitrile?
The canonical SMILES for 4-[2-amino-1-(5-methylthiophen-2-yl)butoxy]-3-fluorobenzonitrile is CCC(N)C(Oc1ccc(C#N)cc1F)c1ccc(C)s1.
What is the InChIKey of 4-[2-amino-1-(5-methylthiophen-2-yl)butoxy]-3-fluorobenzonitrile?
The InChIKey is JGSCAEGJFVRWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2OS/c1-3-13(19)16(15-7-4-10(2)21-15)20-14-6-5-11(9-18)8-12(14)17/h4-8,13,16H,3,19H2,1-2H3.
What are the key properties of 4-[2-amino-1-(5-methylthiophen-2-yl)butoxy]-3-fluorobenzonitrile?
4-[2-amino-1-(5-methylthiophen-2-yl)butoxy]-3-fluorobenzonitrile has a molecular weight of 304.39 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-1-(5-methylthiophen-2-yl)butoxy]-3-fluorobenzonitrile is sourced from PubChem (CID 107670285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).