N-(cyanomethyl)-N-ethyl-5-fluoro-2-methylbenzamide

C12H13FN2O — CID 62611797

IUPACN-(cyanomethyl)-N-ethyl-5-fluoro-2-methylbenzamide
SMILESCCN(CC#N)C(=O)c1cc(F)ccc1C
InChIInChI=1S/C12H13FN2O/c1-3-15(7-6-14)12(16)11-8-10(13)5-4-9(11)2/h4-5,8H,3,7H2,1-2H3
InChIKeyXGCRXPOCEICJII-UHFFFAOYSA-N
MW220.25 g/mol
LogP2.12
Rot. Bonds3

About N-(cyanomethyl)-N-ethyl-5-fluoro-2-methylbenzamide

N-(cyanomethyl)-N-ethyl-5-fluoro-2-methylbenzamide (PubChem CID 62611797) has the molecular formula C12H13FN2O and a molecular weight of 220.25 g/mol. Its IUPAC name is N-(cyanomethyl)-N-ethyl-5-fluoro-2-methylbenzamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-ethyl-5-fluoro-2-methylbenzamide
PubChem CID62611797
Molecular FormulaC12H13FN2O
Molecular Weight220.25 g/mol
Exact Mass220.10
IUPAC NameN-(cyanomethyl)-N-ethyl-5-fluoro-2-methylbenzamide
SMILESCCN(CC#N)C(=O)c1cc(F)ccc1C
InChIInChI=1S/C12H13FN2O/c1-3-15(7-6-14)12(16)11-8-10(13)5-4-9(11)2/h4-5,8H,3,7H2,1-2H3
InChIKeyXGCRXPOCEICJII-UHFFFAOYSA-N
XLogP2.12
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyanoethyl)-N-ethyl-5-fluoro-2-methylbenzamide
CID 63047743
N-ethyl-5-fluoro-2-methyl-N-prop-2-ynylbenzamide
CID 78971177
N-ethyl-5-fluoro-N-(2-hydroxyethyl)-2-methylbenzamide
CID 60706405
N-ethyl-5-fluoro-N-(3-hydroxypropyl)-2-methylbenzamide
CID 113339465
N-(2-amino-2-sulfanylideneethyl)-N-ethyl-5-fluoro-2-methylbenzamide
CID 63049826
ethyl 2-[ethyl-(5-fluoro-2-methylbenzoyl)amino]acetate
CID 61073584
N,N-bis(cyanomethyl)-5-fluoro-2-hydroxybenzamide
CID 113281596
N-(1-cyanopropan-2-yl)-5-fluoro-N,2-dimethylbenzamide
CID 63224589
N-(cyanomethyl)-N-ethyl-2,3,4-trifluorobenzamide
CID 79017496
N,N-bis(cyanomethyl)-4-fluoro-2-iodobenzamide
CID 60612844
methyl 2-[(5-fluoro-2-methylbenzoyl)-(2-methoxy-2-oxoethyl)amino]acetate
CID 63047935
N-(2-cyanoethyl)-N-ethyl-2-methyl-5-nitrobenzamide
CID 54992866

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-ethyl-5-fluoro-2-methylbenzamide?
The IUPAC name of N-(cyanomethyl)-N-ethyl-5-fluoro-2-methylbenzamide (CID 62611797) is N-(cyanomethyl)-N-ethyl-5-fluoro-2-methylbenzamide.
What is the SMILES notation for N-(cyanomethyl)-N-ethyl-5-fluoro-2-methylbenzamide?
The canonical SMILES for N-(cyanomethyl)-N-ethyl-5-fluoro-2-methylbenzamide is CCN(CC#N)C(=O)c1cc(F)ccc1C.
What is the InChIKey of N-(cyanomethyl)-N-ethyl-5-fluoro-2-methylbenzamide?
The InChIKey is XGCRXPOCEICJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O/c1-3-15(7-6-14)12(16)11-8-10(13)5-4-9(11)2/h4-5,8H,3,7H2,1-2H3.
What are the key properties of N-(cyanomethyl)-N-ethyl-5-fluoro-2-methylbenzamide?
N-(cyanomethyl)-N-ethyl-5-fluoro-2-methylbenzamide has a molecular weight of 220.25 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-ethyl-5-fluoro-2-methylbenzamide is sourced from PubChem (CID 62611797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).