methyl 2-(cycloheptylamino)-2-(3,5-difluorophenyl)acetate

C16H21F2NO2 — CID 106528954

IUPACmethyl 2-(cycloheptylamino)-2-(3,5-difluorophenyl)acetate
SMILESCOC(=O)C(NC1CCCCCC1)c1cc(F)cc(F)c1
InChIInChI=1S/C16H21F2NO2/c1-21-16(20)15(11-8-12(17)10-13(18)9-11)19-14-6-4-2-3-5-7-14/h8-10,14-15,19H,2-7H2,1H3
InChIKeyISFNCHHFFDCFBI-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.49
Rot. Bonds4

About methyl 2-(cycloheptylamino)-2-(3,5-difluorophenyl)acetate

methyl 2-(cycloheptylamino)-2-(3,5-difluorophenyl)acetate (PubChem CID 106528954) has the molecular formula C16H21F2NO2 and a molecular weight of 297.35 g/mol. Its IUPAC name is methyl 2-(cycloheptylamino)-2-(3,5-difluorophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(cycloheptylamino)-2-(3,5-difluorophenyl)acetate
PubChem CID106528954
Molecular FormulaC16H21F2NO2
Molecular Weight297.35 g/mol
Exact Mass297.15
IUPAC Namemethyl 2-(cycloheptylamino)-2-(3,5-difluorophenyl)acetate
SMILESCOC(=O)C(NC1CCCCCC1)c1cc(F)cc(F)c1
InChIInChI=1S/C16H21F2NO2/c1-21-16(20)15(11-8-12(17)10-13(18)9-11)19-14-6-4-2-3-5-7-14/h8-10,14-15,19H,2-7H2,1H3
InChIKeyISFNCHHFFDCFBI-UHFFFAOYSA-N
XLogP3.49
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(cycloheptylamino)-2-(3,5-difluorophenyl)acetate?
The IUPAC name of methyl 2-(cycloheptylamino)-2-(3,5-difluorophenyl)acetate (CID 106528954) is methyl 2-(cycloheptylamino)-2-(3,5-difluorophenyl)acetate.
What is the SMILES notation for methyl 2-(cycloheptylamino)-2-(3,5-difluorophenyl)acetate?
The canonical SMILES for methyl 2-(cycloheptylamino)-2-(3,5-difluorophenyl)acetate is COC(=O)C(NC1CCCCCC1)c1cc(F)cc(F)c1.
What is the InChIKey of methyl 2-(cycloheptylamino)-2-(3,5-difluorophenyl)acetate?
The InChIKey is ISFNCHHFFDCFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO2/c1-21-16(20)15(11-8-12(17)10-13(18)9-11)19-14-6-4-2-3-5-7-14/h8-10,14-15,19H,2-7H2,1H3.
What are the key properties of methyl 2-(cycloheptylamino)-2-(3,5-difluorophenyl)acetate?
methyl 2-(cycloheptylamino)-2-(3,5-difluorophenyl)acetate has a molecular weight of 297.35 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cycloheptylamino)-2-(3,5-difluorophenyl)acetate is sourced from PubChem (CID 106528954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).