1-(3-cyano-2,5-difluorophenyl)ethyl carbamate

C10H8F2N2O2 — CID 175332870

IUPAC1-(3-cyano-2,5-difluorophenyl)ethyl carbamate
SMILESCC(OC(N)=O)c1cc(F)cc(C#N)c1F
InChIInChI=1S/C10H8F2N2O2/c1-5(16-10(14)15)8-3-7(11)2-6(4-13)9(8)12/h2-3,5H,1H3,(H2,14,15)
InChIKeyVQCALDCTBDWQFU-UHFFFAOYSA-N
MW226.18 g/mol
LogP1.99
Rot. Bonds2

About 1-(3-cyano-2,5-difluorophenyl)ethyl carbamate

1-(3-cyano-2,5-difluorophenyl)ethyl carbamate (PubChem CID 175332870) has the molecular formula C10H8F2N2O2 and a molecular weight of 226.18 g/mol. Its IUPAC name is 1-(3-cyano-2,5-difluorophenyl)ethyl carbamate.

Molecular Properties

Compound Name1-(3-cyano-2,5-difluorophenyl)ethyl carbamate
PubChem CID175332870
Molecular FormulaC10H8F2N2O2
Molecular Weight226.18 g/mol
Exact Mass226.06
IUPAC Name1-(3-cyano-2,5-difluorophenyl)ethyl carbamate
SMILESCC(OC(N)=O)c1cc(F)cc(C#N)c1F
InChIInChI=1S/C10H8F2N2O2/c1-5(16-10(14)15)8-3-7(11)2-6(4-13)9(8)12/h2-3,5H,1H3,(H2,14,15)
InChIKeyVQCALDCTBDWQFU-UHFFFAOYSA-N
XLogP1.99
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.18
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-aminoethyl)-5-fluoro-2-hydroxybenzonitrile
CID 130062616
2,3,5-trifluorobenzonitrile
CID 2776998
(R)-N-[(1R)-1-(3-cyano-2,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 177315231
1-(3-fluorophenyl)ethyl carbamate
CID 174605012
2,5-difluoro-3-methylsulfanylbenzonitrile
CID 117280034
2-(2-cyano-4-fluorophenyl)propanoic acid
CID 130135521
3-(2-cyano-4-fluoroanilino)butanamide
CID 115684999
3-cyano-5-fluoro-2-iodobenzamide
CID 171021829
2-(1-aminoethyl)-5-fluorobenzonitrile
CID 103845918
3-acetyl-5-ethoxy-2-fluorobenzonitrile
CID 131536022
methyl 3-cyano-5-fluoro-2-hydroxybenzoate
CID 130951356
3-cyano-5-fluoro-2-(trifluoromethyl)benzamide
CID 171031115

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyano-2,5-difluorophenyl)ethyl carbamate?
The IUPAC name of 1-(3-cyano-2,5-difluorophenyl)ethyl carbamate (CID 175332870) is 1-(3-cyano-2,5-difluorophenyl)ethyl carbamate.
What is the SMILES notation for 1-(3-cyano-2,5-difluorophenyl)ethyl carbamate?
The canonical SMILES for 1-(3-cyano-2,5-difluorophenyl)ethyl carbamate is CC(OC(N)=O)c1cc(F)cc(C#N)c1F.
What is the InChIKey of 1-(3-cyano-2,5-difluorophenyl)ethyl carbamate?
The InChIKey is VQCALDCTBDWQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N2O2/c1-5(16-10(14)15)8-3-7(11)2-6(4-13)9(8)12/h2-3,5H,1H3,(H2,14,15).
What are the key properties of 1-(3-cyano-2,5-difluorophenyl)ethyl carbamate?
1-(3-cyano-2,5-difluorophenyl)ethyl carbamate has a molecular weight of 226.18 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-2,5-difluorophenyl)ethyl carbamate is sourced from PubChem (CID 175332870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).