[(4-cyano-1-fluoro-3,3-dimethylbutan-2-ylidene)amino] N-methylcarbamate

C9H14FN3O2 — CID 54563020

IUPAC[(4-cyano-1-fluoro-3,3-dimethylbutan-2-ylidene)amino] N-methylcarbamate
SMILESCNC(=O)ON=C(CF)C(C)(C)CC#N
InChIInChI=1S/C9H14FN3O2/c1-9(2,4-5-11)7(6-10)13-15-8(14)12-3/h4,6H2,1-3H3,(H,12,14)
InChIKeyZRVXGWMCCNJSFM-UHFFFAOYSA-N
MW215.23 g/mol
LogP1.61
Rot. Bonds4

About [(4-cyano-1-fluoro-3,3-dimethylbutan-2-ylidene)amino] N-methylcarbamate

[(4-cyano-1-fluoro-3,3-dimethylbutan-2-ylidene)amino] N-methylcarbamate (PubChem CID 54563020) has the molecular formula C9H14FN3O2 and a molecular weight of 215.23 g/mol. Its IUPAC name is [(4-cyano-1-fluoro-3,3-dimethylbutan-2-ylidene)amino] N-methylcarbamate.

Molecular Properties

Compound Name[(4-cyano-1-fluoro-3,3-dimethylbutan-2-ylidene)amino] N-methylcarbamate
PubChem CID54563020
Molecular FormulaC9H14FN3O2
Molecular Weight215.23 g/mol
Exact Mass215.11
IUPAC Name[(4-cyano-1-fluoro-3,3-dimethylbutan-2-ylidene)amino] N-methylcarbamate
SMILESCNC(=O)ON=C(CF)C(C)(C)CC#N
InChIInChI=1S/C9H14FN3O2/c1-9(2,4-5-11)7(6-10)13-15-8(14)12-3/h4,6H2,1-3H3,(H,12,14)
InChIKeyZRVXGWMCCNJSFM-UHFFFAOYSA-N
XLogP1.61
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1-tert-butylsulfanyl-3,3-dimethylbutan-2-ylidene)amino] N-methylcarbamate
CID 88794425
[(Z)-[1-(difluoromethylsulfanyl)-3,3-dimethylbutan-2-ylidene]amino] N-methylcarbamate
CID 88842126
2-cyanoethyl (1Z)-N-(methylcarbamoyloxy)ethanimidothioate;[(3,3-dimethyl-1-methylsulfanylbutan-2-ylidene)amino] N-methylcarbamate
CID 87221909
[(1-cyano-3-methyl-3-methylsulfanylbutylidene)amino] N-methylcarbamate
CID 173461480
(2-amino-2-oxoethyl) 2-cyano-2-methyl-N-(methylcarbamoyloxy)propanimidothioate
CID 57103817
2-cyanoethyl (1E)-N-(methylcarbamoyloxy)ethanimidothioate
CID 5360854
[[1-(2-methoxyethoxy)-3,3-dimethylbutan-2-ylidene]amino] N-methylcarbamate
CID 54359627
[(1,1-difluoro-3,3-dimethyl-1-sulfanylpentan-2-ylidene)amino] N-methylcarbamate
CID 173452366
methyl 3-methyl-N-(methylcarbamoyloxy)-3-methylsulfanylbutanimidothioate
CID 173449403
3,3,6-trimethyl-4-oxohept-5-enenitrile
CID 130027104
[[1-(2-ethenylsulfanylethylsulfanyl)-3,3-dimethylbutan-2-ylidene]amino] N-methylcarbamate
CID 54324609
[[1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-ylidene]amino] N-methylcarbamate
CID 71394467

Frequently Asked Questions

What is the IUPAC name of [(4-cyano-1-fluoro-3,3-dimethylbutan-2-ylidene)amino] N-methylcarbamate?
The IUPAC name of [(4-cyano-1-fluoro-3,3-dimethylbutan-2-ylidene)amino] N-methylcarbamate (CID 54563020) is [(4-cyano-1-fluoro-3,3-dimethylbutan-2-ylidene)amino] N-methylcarbamate.
What is the SMILES notation for [(4-cyano-1-fluoro-3,3-dimethylbutan-2-ylidene)amino] N-methylcarbamate?
The canonical SMILES for [(4-cyano-1-fluoro-3,3-dimethylbutan-2-ylidene)amino] N-methylcarbamate is CNC(=O)ON=C(CF)C(C)(C)CC#N.
What is the InChIKey of [(4-cyano-1-fluoro-3,3-dimethylbutan-2-ylidene)amino] N-methylcarbamate?
The InChIKey is ZRVXGWMCCNJSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FN3O2/c1-9(2,4-5-11)7(6-10)13-15-8(14)12-3/h4,6H2,1-3H3,(H,12,14).
What are the key properties of [(4-cyano-1-fluoro-3,3-dimethylbutan-2-ylidene)amino] N-methylcarbamate?
[(4-cyano-1-fluoro-3,3-dimethylbutan-2-ylidene)amino] N-methylcarbamate has a molecular weight of 215.23 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-cyano-1-fluoro-3,3-dimethylbutan-2-ylidene)amino] N-methylcarbamate is sourced from PubChem (CID 54563020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).