ethyl N-[(4-cyano-2-fluorophenyl)-(ethylamino)methyl]carbamate

C13H16FN3O2 — CID 90326464

IUPACethyl N-[(4-cyano-2-fluorophenyl)-(ethylamino)methyl]carbamate
SMILESCCNC(NC(=O)OCC)c1ccc(C#N)cc1F
InChIInChI=1S/C13H16FN3O2/c1-3-16-12(17-13(18)19-4-2)10-6-5-9(8-15)7-11(10)14/h5-7,12,16H,3-4H2,1-2H3,(H,17,18)
InChIKeyDHLCGYZIYSWNPK-UHFFFAOYSA-N
MW265.29 g/mol
LogP2.05
Rot. Bonds5

About ethyl N-[(4-cyano-2-fluorophenyl)-(ethylamino)methyl]carbamate

ethyl N-[(4-cyano-2-fluorophenyl)-(ethylamino)methyl]carbamate (PubChem CID 90326464) has the molecular formula C13H16FN3O2 and a molecular weight of 265.29 g/mol. Its IUPAC name is ethyl N-[(4-cyano-2-fluorophenyl)-(ethylamino)methyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(4-cyano-2-fluorophenyl)-(ethylamino)methyl]carbamate
PubChem CID90326464
Molecular FormulaC13H16FN3O2
Molecular Weight265.29 g/mol
Exact Mass265.12
IUPAC Nameethyl N-[(4-cyano-2-fluorophenyl)-(ethylamino)methyl]carbamate
SMILESCCNC(NC(=O)OCC)c1ccc(C#N)cc1F
InChIInChI=1S/C13H16FN3O2/c1-3-16-12(17-13(18)19-4-2)10-6-5-9(8-15)7-11(10)14/h5-7,12,16H,3-4H2,1-2H3,(H,17,18)
InChIKeyDHLCGYZIYSWNPK-UHFFFAOYSA-N
XLogP2.05
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-cyano-2-fluorophenyl)-3,4-dihydroxybutanoate
CID 171897408
ethyl N-[1-(2,4-difluorophenyl)ethyl]carbamate
CID 60638339
ethyl N-(5-cyano-3-fluoro-2-methylphenyl)carbamate
CID 61061573
ethyl 2-(5-cyano-2-fluorophenyl)acetate
CID 134652042
ethyl 4-(4-cyano-2-fluorophenoxy)-2,2-dimethyl-3-oxobutanoate
CID 107666565
3-fluoro-4-(1-hydroxyethyl)benzonitrile
CID 130733695
ethyl 2-[(4-cyano-2,6-difluorophenyl)methylamino]propanoate
CID 107038183
3-fluoro-4-[1-[(2-hydroxy-2,3-dimethylpentyl)amino]ethyl]benzonitrile
CID 110028608
ethyl N-[4-cyano-2-(trifluoromethyl)phenyl]carbamate
CID 64591088
4-(1-amino-3-hydroxypropyl)-3-fluorobenzonitrile
CID 55298049
4-[1-[(2-ethyl-4-hydroxybutyl)amino]ethyl]-3-fluorobenzonitrile
CID 110028651
methyl 2-(4-cyano-2-fluorophenyl)-2-[5-(2-hydroxyethyl)imidazol-1-yl]acetate
CID 121456505

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(4-cyano-2-fluorophenyl)-(ethylamino)methyl]carbamate?
The IUPAC name of ethyl N-[(4-cyano-2-fluorophenyl)-(ethylamino)methyl]carbamate (CID 90326464) is ethyl N-[(4-cyano-2-fluorophenyl)-(ethylamino)methyl]carbamate.
What is the SMILES notation for ethyl N-[(4-cyano-2-fluorophenyl)-(ethylamino)methyl]carbamate?
The canonical SMILES for ethyl N-[(4-cyano-2-fluorophenyl)-(ethylamino)methyl]carbamate is CCNC(NC(=O)OCC)c1ccc(C#N)cc1F.
What is the InChIKey of ethyl N-[(4-cyano-2-fluorophenyl)-(ethylamino)methyl]carbamate?
The InChIKey is DHLCGYZIYSWNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2/c1-3-16-12(17-13(18)19-4-2)10-6-5-9(8-15)7-11(10)14/h5-7,12,16H,3-4H2,1-2H3,(H,17,18).
What are the key properties of ethyl N-[(4-cyano-2-fluorophenyl)-(ethylamino)methyl]carbamate?
ethyl N-[(4-cyano-2-fluorophenyl)-(ethylamino)methyl]carbamate has a molecular weight of 265.29 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(4-cyano-2-fluorophenyl)-(ethylamino)methyl]carbamate is sourced from PubChem (CID 90326464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).