methyl 2-(3-chloro-2-fluorophenyl)-2-(cycloheptylamino)acetate

C16H21ClFNO2 — CID 114488196

IUPACmethyl 2-(3-chloro-2-fluorophenyl)-2-(cycloheptylamino)acetate
SMILESCOC(=O)C(NC1CCCCCC1)c1cccc(Cl)c1F
InChIInChI=1S/C16H21ClFNO2/c1-21-16(20)15(12-9-6-10-13(17)14(12)18)19-11-7-4-2-3-5-8-11/h6,9-11,15,19H,2-5,7-8H2,1H3
InChIKeyIPJHQGBFEAFDED-UHFFFAOYSA-N
MW313.80 g/mol
LogP4.01
Rot. Bonds4

About methyl 2-(3-chloro-2-fluorophenyl)-2-(cycloheptylamino)acetate

methyl 2-(3-chloro-2-fluorophenyl)-2-(cycloheptylamino)acetate (PubChem CID 114488196) has the molecular formula C16H21ClFNO2 and a molecular weight of 313.80 g/mol. Its IUPAC name is methyl 2-(3-chloro-2-fluorophenyl)-2-(cycloheptylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(3-chloro-2-fluorophenyl)-2-(cycloheptylamino)acetate
PubChem CID114488196
Molecular FormulaC16H21ClFNO2
Molecular Weight313.80 g/mol
Exact Mass313.12
IUPAC Namemethyl 2-(3-chloro-2-fluorophenyl)-2-(cycloheptylamino)acetate
SMILESCOC(=O)C(NC1CCCCCC1)c1cccc(Cl)c1F
InChIInChI=1S/C16H21ClFNO2/c1-21-16(20)15(12-9-6-10-13(17)14(12)18)19-11-7-4-2-3-5-8-11/h6,9-11,15,19H,2-5,7-8H2,1H3
InChIKeyIPJHQGBFEAFDED-UHFFFAOYSA-N
XLogP4.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.80
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(2-chlorophenyl)-2-(cyclopentylamino)acetate
CID 60727132
methyl 2-(cyclopentylamino)-2-(2,5-dichlorophenyl)acetate
CID 114076211
methyl 2-(3-chloro-4-fluorophenyl)-2-(cyclopentylamino)acetate
CID 81146135
methyl 2-(cyclohexylamino)-2-phenylacetate
CID 3755192
methyl 2-(2-bromo-5-chlorophenyl)-2-(cyclohexylamino)acetate
CID 66157260
2-(cycloheptylamino)-2-(2,6-dichlorophenyl)acetic acid
CID 60998445
methyl 2-(2-bromo-5-chlorophenyl)-2-(cyclopentylamino)acetate
CID 66157058
methyl 2-(cycloheptylamino)-2-(3,5-difluorophenyl)acetate
CID 106528954
2-(2-chloro-6-methoxyphenyl)-2-(cyclopentylamino)acetamide
CID 104816493
methyl 2-(cyclopropylamino)-2-(2,6-difluorophenyl)acetate
CID 60795655
methyl 3-(3-chloro-2-fluorophenyl)-3-hydroxy-2-methylpropanoate
CID 114488817
N-[(3-chloro-2-fluorophenyl)-cyclohexylmethyl]ethanamine
CID 64712638

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chloro-2-fluorophenyl)-2-(cycloheptylamino)acetate?
The IUPAC name of methyl 2-(3-chloro-2-fluorophenyl)-2-(cycloheptylamino)acetate (CID 114488196) is methyl 2-(3-chloro-2-fluorophenyl)-2-(cycloheptylamino)acetate.
What is the SMILES notation for methyl 2-(3-chloro-2-fluorophenyl)-2-(cycloheptylamino)acetate?
The canonical SMILES for methyl 2-(3-chloro-2-fluorophenyl)-2-(cycloheptylamino)acetate is COC(=O)C(NC1CCCCCC1)c1cccc(Cl)c1F.
What is the InChIKey of methyl 2-(3-chloro-2-fluorophenyl)-2-(cycloheptylamino)acetate?
The InChIKey is IPJHQGBFEAFDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFNO2/c1-21-16(20)15(12-9-6-10-13(17)14(12)18)19-11-7-4-2-3-5-8-11/h6,9-11,15,19H,2-5,7-8H2,1H3.
What are the key properties of methyl 2-(3-chloro-2-fluorophenyl)-2-(cycloheptylamino)acetate?
methyl 2-(3-chloro-2-fluorophenyl)-2-(cycloheptylamino)acetate has a molecular weight of 313.80 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chloro-2-fluorophenyl)-2-(cycloheptylamino)acetate is sourced from PubChem (CID 114488196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).