(2Z)-2-[amino-(2-fluoro-4-methoxyphenyl)methylidene]butanenitrile

C12H13FN2O — CID 102885932

IUPAC(2Z)-2-[amino-(2-fluoro-4-methoxyphenyl)methylidene]butanenitrile
SMILESCC/C(C#N)=C(/N)c1ccc(OC)cc1F
InChIInChI=1S/C12H13FN2O/c1-3-8(7-14)12(15)10-5-4-9(16-2)6-11(10)13/h4-6H,3,15H2,1-2H3/b12-8-
InChIKeyRKGRDVNMISBTGS-WQLSENKSSA-N
MW220.25 g/mol
LogP2.44
Rot. Bonds3

About (2Z)-2-[amino-(2-fluoro-4-methoxyphenyl)methylidene]butanenitrile

(2Z)-2-[amino-(2-fluoro-4-methoxyphenyl)methylidene]butanenitrile (PubChem CID 102885932) has the molecular formula C12H13FN2O and a molecular weight of 220.25 g/mol. Its IUPAC name is (2Z)-2-[amino-(2-fluoro-4-methoxyphenyl)methylidene]butanenitrile.

Molecular Properties

Compound Name(2Z)-2-[amino-(2-fluoro-4-methoxyphenyl)methylidene]butanenitrile
PubChem CID102885932
Molecular FormulaC12H13FN2O
Molecular Weight220.25 g/mol
Exact Mass220.10
IUPAC Name(2Z)-2-[amino-(2-fluoro-4-methoxyphenyl)methylidene]butanenitrile
SMILESCC/C(C#N)=C(/N)c1ccc(OC)cc1F
InChIInChI=1S/C12H13FN2O/c1-3-8(7-14)12(15)10-5-4-9(16-2)6-11(10)13/h4-6H,3,15H2,1-2H3/b12-8-
InChIKeyRKGRDVNMISBTGS-WQLSENKSSA-N
XLogP2.44
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-amino-3-(2-fluoro-4-methoxyphenyl)prop-2-enenitrile
CID 102885920
2-fluoro-N,4-dimethoxybenzamide
CID 103606176
(Z)-3-chloro-3-(2-fluoro-4-methoxyphenyl)prop-2-enenitrile
CID 102883607
(4-cyano-3,5-difluorophenyl) 2-fluoro-4-methoxybenzoate;methanamine
CID 90899998
2-fluoro-4-methoxy-N,N-dipropylbenzamide
CID 78805083
(2,6-difluoro-4-methoxyphenyl)-(2-fluoro-4-methoxyphenyl)methanone
CID 102882225
(E)-1-(2-fluoro-4-methoxyphenyl)-N-methoxyethanimine
CID 135075443
1-(2-fluoro-4-methoxyphenyl)-2-(4-methoxyphenoxy)ethanone
CID 169303341
(4-ethoxyphenyl)-(2-fluoro-4-methoxyphenyl)methanone
CID 43561120
1-(1-chloroethenyl)-2-fluoro-4-methoxybenzene
CID 126581039
2-(2-fluoro-4-methoxyphenyl)-2-oxoacetaldehyde;hydrate
CID 2783263
[(Z)-1-(2-fluoro-4-methoxyphenyl)ethylideneamino]urea
CID 137320304

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[amino-(2-fluoro-4-methoxyphenyl)methylidene]butanenitrile?
The IUPAC name of (2Z)-2-[amino-(2-fluoro-4-methoxyphenyl)methylidene]butanenitrile (CID 102885932) is (2Z)-2-[amino-(2-fluoro-4-methoxyphenyl)methylidene]butanenitrile.
What is the SMILES notation for (2Z)-2-[amino-(2-fluoro-4-methoxyphenyl)methylidene]butanenitrile?
The canonical SMILES for (2Z)-2-[amino-(2-fluoro-4-methoxyphenyl)methylidene]butanenitrile is CC/C(C#N)=C(/N)c1ccc(OC)cc1F.
What is the InChIKey of (2Z)-2-[amino-(2-fluoro-4-methoxyphenyl)methylidene]butanenitrile?
The InChIKey is RKGRDVNMISBTGS-WQLSENKSSA-N. The full InChI is InChI=1S/C12H13FN2O/c1-3-8(7-14)12(15)10-5-4-9(16-2)6-11(10)13/h4-6H,3,15H2,1-2H3/b12-8-.
What are the key properties of (2Z)-2-[amino-(2-fluoro-4-methoxyphenyl)methylidene]butanenitrile?
(2Z)-2-[amino-(2-fluoro-4-methoxyphenyl)methylidene]butanenitrile has a molecular weight of 220.25 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[amino-(2-fluoro-4-methoxyphenyl)methylidene]butanenitrile is sourced from PubChem (CID 102885932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).