2-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)acetonitrile

C12H11FN2O — CID 65096153

IUPAC2-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)acetonitrile
SMILESC#CCNC(C#N)c1ccc(OC)c(F)c1
InChIInChI=1S/C12H11FN2O/c1-3-6-15-11(8-14)9-4-5-12(16-2)10(13)7-9/h1,4-5,7,11,15H,6H2,2H3
InChIKeyVBTXZARMEPFADM-UHFFFAOYSA-N
MW218.23 g/mol
LogP1.62
Rot. Bonds4

About 2-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)acetonitrile

2-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)acetonitrile (PubChem CID 65096153) has the molecular formula C12H11FN2O and a molecular weight of 218.23 g/mol. Its IUPAC name is 2-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)acetonitrile.

Molecular Properties

Compound Name2-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)acetonitrile
PubChem CID65096153
Molecular FormulaC12H11FN2O
Molecular Weight218.23 g/mol
Exact Mass218.09
IUPAC Name2-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)acetonitrile
SMILESC#CCNC(C#N)c1ccc(OC)c(F)c1
InChIInChI=1S/C12H11FN2O/c1-3-6-15-11(8-14)9-4-5-12(16-2)10(13)7-9/h1,4-5,7,11,15H,6H2,2H3
InChIKeyVBTXZARMEPFADM-UHFFFAOYSA-N
XLogP1.62
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-3-fluorophenyl)-2-(prop-2-ynylamino)acetonitrile
CID 62355288
methyl 2-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)acetate
CID 65096642
1-(3-fluoro-4-methoxyphenyl)-N-methylprop-2-yn-1-amine
CID 104995350
2-(cyclopentylamino)-2-(3-fluoro-4-methoxyphenyl)acetonitrile
CID 65096678
2-(4-chlorophenyl)-2-(prop-2-ynylamino)acetonitrile
CID 62354503
2-(cyclohexylamino)-2-(3-fluoro-4-methoxyphenyl)acetonitrile
CID 65096727
2-(cycloheptylamino)-2-(3-fluoro-4-methoxyphenyl)acetonitrile
CID 65096774
1-(3-fluoro-4-methoxyphenyl)-N-methylbut-3-yn-1-amine
CID 114976941
2-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]butanenitrile
CID 116960518
2-(4-methylphenyl)-2-(prop-2-ynylamino)acetonitrile
CID 62354695
2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)acetonitrile
CID 62354299
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]pent-4-yn-2-amine
CID 115725240

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)acetonitrile?
The IUPAC name of 2-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)acetonitrile (CID 65096153) is 2-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)acetonitrile.
What is the SMILES notation for 2-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)acetonitrile?
The canonical SMILES for 2-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)acetonitrile is C#CCNC(C#N)c1ccc(OC)c(F)c1.
What is the InChIKey of 2-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)acetonitrile?
The InChIKey is VBTXZARMEPFADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O/c1-3-6-15-11(8-14)9-4-5-12(16-2)10(13)7-9/h1,4-5,7,11,15H,6H2,2H3.
What are the key properties of 2-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)acetonitrile?
2-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)acetonitrile has a molecular weight of 218.23 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)acetonitrile is sourced from PubChem (CID 65096153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).