ethyl 4-(4-fluoroanilino)-1-methylazepane-4-carboxylate

C16H23FN2O2 — CID 65075163

IUPACethyl 4-(4-fluoroanilino)-1-methylazepane-4-carboxylate
SMILESCCOC(=O)C1(Nc2ccc(F)cc2)CCCN(C)CC1
InChIInChI=1S/C16H23FN2O2/c1-3-21-15(20)16(9-4-11-19(2)12-10-16)18-14-7-5-13(17)6-8-14/h5-8,18H,3-4,9-12H2,1-2H3
InChIKeyZJJANAQDAZBTCP-UHFFFAOYSA-N
MW294.37 g/mol
LogP2.66
Rot. Bonds4

About ethyl 4-(4-fluoroanilino)-1-methylazepane-4-carboxylate

ethyl 4-(4-fluoroanilino)-1-methylazepane-4-carboxylate (PubChem CID 65075163) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is ethyl 4-(4-fluoroanilino)-1-methylazepane-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluoroanilino)-1-methylazepane-4-carboxylate
PubChem CID65075163
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Nameethyl 4-(4-fluoroanilino)-1-methylazepane-4-carboxylate
SMILESCCOC(=O)C1(Nc2ccc(F)cc2)CCCN(C)CC1
InChIInChI=1S/C16H23FN2O2/c1-3-21-15(20)16(9-4-11-19(2)12-10-16)18-14-7-5-13(17)6-8-14/h5-8,18H,3-4,9-12H2,1-2H3
InChIKeyZJJANAQDAZBTCP-UHFFFAOYSA-N
XLogP2.66
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluoroanilino)-1-methylazepane-4-carboxylate?
The IUPAC name of ethyl 4-(4-fluoroanilino)-1-methylazepane-4-carboxylate (CID 65075163) is ethyl 4-(4-fluoroanilino)-1-methylazepane-4-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluoroanilino)-1-methylazepane-4-carboxylate?
The canonical SMILES for ethyl 4-(4-fluoroanilino)-1-methylazepane-4-carboxylate is CCOC(=O)C1(Nc2ccc(F)cc2)CCCN(C)CC1.
What is the InChIKey of ethyl 4-(4-fluoroanilino)-1-methylazepane-4-carboxylate?
The InChIKey is ZJJANAQDAZBTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-3-21-15(20)16(9-4-11-19(2)12-10-16)18-14-7-5-13(17)6-8-14/h5-8,18H,3-4,9-12H2,1-2H3.
What are the key properties of ethyl 4-(4-fluoroanilino)-1-methylazepane-4-carboxylate?
ethyl 4-(4-fluoroanilino)-1-methylazepane-4-carboxylate has a molecular weight of 294.37 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluoroanilino)-1-methylazepane-4-carboxylate is sourced from PubChem (CID 65075163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).