[2-cyano-3-fluoro-4-(trifluoromethyl)phenyl]-ethylcarbamic acid

C11H8F4N2O2 — CID 67405647

IUPAC[2-cyano-3-fluoro-4-(trifluoromethyl)phenyl]-ethylcarbamic acid
SMILESCCN(C(=O)O)c1ccc(C(F)(F)F)c(F)c1C#N
InChIInChI=1S/C11H8F4N2O2/c1-2-17(10(18)19)8-4-3-7(11(13,14)15)9(12)6(8)5-16/h3-4H,2H2,1H3,(H,18,19)
InChIKeyICBLZVUQSQBWSQ-UHFFFAOYSA-N
MW276.19 g/mol
LogP3.22
Rot. Bonds2

About [2-cyano-3-fluoro-4-(trifluoromethyl)phenyl]-ethylcarbamic acid

[2-cyano-3-fluoro-4-(trifluoromethyl)phenyl]-ethylcarbamic acid (PubChem CID 67405647) has the molecular formula C11H8F4N2O2 and a molecular weight of 276.19 g/mol. Its IUPAC name is [2-cyano-3-fluoro-4-(trifluoromethyl)phenyl]-ethylcarbamic acid.

Molecular Properties

Compound Name[2-cyano-3-fluoro-4-(trifluoromethyl)phenyl]-ethylcarbamic acid
PubChem CID67405647
Molecular FormulaC11H8F4N2O2
Molecular Weight276.19 g/mol
Exact Mass276.05
IUPAC Name[2-cyano-3-fluoro-4-(trifluoromethyl)phenyl]-ethylcarbamic acid
SMILESCCN(C(=O)O)c1ccc(C(F)(F)F)c(F)c1C#N
InChIInChI=1S/C11H8F4N2O2/c1-2-17(10(18)19)8-4-3-7(11(13,14)15)9(12)6(8)5-16/h3-4H,2H2,1H3,(H,18,19)
InChIKeyICBLZVUQSQBWSQ-UHFFFAOYSA-N
XLogP3.22
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.19
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-cyano-3-fluoro-4-(trifluoromethyl)phenyl]-ethylcarbamic acid?
The IUPAC name of [2-cyano-3-fluoro-4-(trifluoromethyl)phenyl]-ethylcarbamic acid (CID 67405647) is [2-cyano-3-fluoro-4-(trifluoromethyl)phenyl]-ethylcarbamic acid.
What is the SMILES notation for [2-cyano-3-fluoro-4-(trifluoromethyl)phenyl]-ethylcarbamic acid?
The canonical SMILES for [2-cyano-3-fluoro-4-(trifluoromethyl)phenyl]-ethylcarbamic acid is CCN(C(=O)O)c1ccc(C(F)(F)F)c(F)c1C#N.
What is the InChIKey of [2-cyano-3-fluoro-4-(trifluoromethyl)phenyl]-ethylcarbamic acid?
The InChIKey is ICBLZVUQSQBWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F4N2O2/c1-2-17(10(18)19)8-4-3-7(11(13,14)15)9(12)6(8)5-16/h3-4H,2H2,1H3,(H,18,19).
What are the key properties of [2-cyano-3-fluoro-4-(trifluoromethyl)phenyl]-ethylcarbamic acid?
[2-cyano-3-fluoro-4-(trifluoromethyl)phenyl]-ethylcarbamic acid has a molecular weight of 276.19 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-3-fluoro-4-(trifluoromethyl)phenyl]-ethylcarbamic acid is sourced from PubChem (CID 67405647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).