methyl 2-(2-fluoroanilino)-2-methylheptanoate

C15H22FNO2 — CID 80557964

IUPACmethyl 2-(2-fluoroanilino)-2-methylheptanoate
SMILESCCCCCC(C)(Nc1ccccc1F)C(=O)OC
InChIInChI=1S/C15H22FNO2/c1-4-5-8-11-15(2,14(18)19-3)17-13-10-7-6-9-12(13)16/h6-7,9-10,17H,4-5,8,11H2,1-3H3
InChIKeyNUSQEUTZCJHWIU-UHFFFAOYSA-N
MW267.34 g/mol
LogP3.75
Rot. Bonds7

About methyl 2-(2-fluoroanilino)-2-methylheptanoate

methyl 2-(2-fluoroanilino)-2-methylheptanoate (PubChem CID 80557964) has the molecular formula C15H22FNO2 and a molecular weight of 267.34 g/mol. Its IUPAC name is methyl 2-(2-fluoroanilino)-2-methylheptanoate.

Molecular Properties

Compound Namemethyl 2-(2-fluoroanilino)-2-methylheptanoate
PubChem CID80557964
Molecular FormulaC15H22FNO2
Molecular Weight267.34 g/mol
Exact Mass267.16
IUPAC Namemethyl 2-(2-fluoroanilino)-2-methylheptanoate
SMILESCCCCCC(C)(Nc1ccccc1F)C(=O)OC
InChIInChI=1S/C15H22FNO2/c1-4-5-8-11-15(2,14(18)19-3)17-13-10-7-6-9-12(13)16/h6-7,9-10,17H,4-5,8,11H2,1-3H3
InChIKeyNUSQEUTZCJHWIU-UHFFFAOYSA-N
XLogP3.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2-fluoroanilino)-2-methylnonanoate
CID 63525929
methyl 2-methyl-2-(2-methylanilino)heptanoate
CID 80558078
methyl 2-anilino-2-methyloctanoate
CID 54890030
methyl 2-(2-fluoroanilino)-2-propylpentanoate
CID 54890183
methyl 2-ethyl-2-(2-fluoroanilino)butanoate
CID 54890887
methyl 3-cyclobutyl-2-(2-fluoroanilino)-2-methylpropanoate
CID 113490114
2-(2-fluoroanilino)-2-methylnonan-1-ol
CID 55198849
methyl 6-(2,6-difluorophenoxy)-2-methyl-2-(methylamino)hexanoate
CID 81265264
methyl 2-methyl-2-(3-methylanilino)octanoate
CID 63524625
2-N-(2-fluorophenyl)-2-methyloctane-1,2-diamine
CID 65376902
ethyl 2-anilino-2-methylheptanoate
CID 80558019
N-(2-fluorophenyl)hexanamide
CID 3481165

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-fluoroanilino)-2-methylheptanoate?
The IUPAC name of methyl 2-(2-fluoroanilino)-2-methylheptanoate (CID 80557964) is methyl 2-(2-fluoroanilino)-2-methylheptanoate.
What is the SMILES notation for methyl 2-(2-fluoroanilino)-2-methylheptanoate?
The canonical SMILES for methyl 2-(2-fluoroanilino)-2-methylheptanoate is CCCCCC(C)(Nc1ccccc1F)C(=O)OC.
What is the InChIKey of methyl 2-(2-fluoroanilino)-2-methylheptanoate?
The InChIKey is NUSQEUTZCJHWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO2/c1-4-5-8-11-15(2,14(18)19-3)17-13-10-7-6-9-12(13)16/h6-7,9-10,17H,4-5,8,11H2,1-3H3.
What are the key properties of methyl 2-(2-fluoroanilino)-2-methylheptanoate?
methyl 2-(2-fluoroanilino)-2-methylheptanoate has a molecular weight of 267.34 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-fluoroanilino)-2-methylheptanoate is sourced from PubChem (CID 80557964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).