ethyl 3-amino-2-fluoro-6-propylcyclohexa-1,3-diene-1-carboxylate

C12H18FNO2 — CID 176961434

IUPACethyl 3-amino-2-fluoro-6-propylcyclohexa-1,3-diene-1-carboxylate
SMILESCCCC1CC=C(N)C(F)=C1C(=O)OCC
InChIInChI=1S/C12H18FNO2/c1-3-5-8-6-7-9(14)11(13)10(8)12(15)16-4-2/h7-8H,3-6,14H2,1-2H3
InChIKeyCPKYYTNAGWAHQR-UHFFFAOYSA-N
MW227.28 g/mol
LogP2.44
Rot. Bonds4

About ethyl 3-amino-2-fluoro-6-propylcyclohexa-1,3-diene-1-carboxylate

ethyl 3-amino-2-fluoro-6-propylcyclohexa-1,3-diene-1-carboxylate (PubChem CID 176961434) has the molecular formula C12H18FNO2 and a molecular weight of 227.28 g/mol. Its IUPAC name is ethyl 3-amino-2-fluoro-6-propylcyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-2-fluoro-6-propylcyclohexa-1,3-diene-1-carboxylate
PubChem CID176961434
Molecular FormulaC12H18FNO2
Molecular Weight227.28 g/mol
Exact Mass227.13
IUPAC Nameethyl 3-amino-2-fluoro-6-propylcyclohexa-1,3-diene-1-carboxylate
SMILESCCCC1CC=C(N)C(F)=C1C(=O)OCC
InChIInChI=1S/C12H18FNO2/c1-3-5-8-6-7-9(14)11(13)10(8)12(15)16-4-2/h7-8H,3-6,14H2,1-2H3
InChIKeyCPKYYTNAGWAHQR-UHFFFAOYSA-N
XLogP2.44
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 2-fluoro-3-nitro-6-propylcyclohexa-1,3-diene-1-carboxylate
CID 176961652
Ethyl 3-amino-6-methylcyclohexa-1,3-diene-1-carboxylate
CID 118242562

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-fluoro-6-propylcyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of ethyl 3-amino-2-fluoro-6-propylcyclohexa-1,3-diene-1-carboxylate (CID 176961434) is ethyl 3-amino-2-fluoro-6-propylcyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for ethyl 3-amino-2-fluoro-6-propylcyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for ethyl 3-amino-2-fluoro-6-propylcyclohexa-1,3-diene-1-carboxylate is CCCC1CC=C(N)C(F)=C1C(=O)OCC.
What is the InChIKey of ethyl 3-amino-2-fluoro-6-propylcyclohexa-1,3-diene-1-carboxylate?
The InChIKey is CPKYYTNAGWAHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO2/c1-3-5-8-6-7-9(14)11(13)10(8)12(15)16-4-2/h7-8H,3-6,14H2,1-2H3.
What are the key properties of ethyl 3-amino-2-fluoro-6-propylcyclohexa-1,3-diene-1-carboxylate?
ethyl 3-amino-2-fluoro-6-propylcyclohexa-1,3-diene-1-carboxylate has a molecular weight of 227.28 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-fluoro-6-propylcyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 176961434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).