methyl 2-[(3,5-difluorophenyl)methylamino]-4-methylpentanoate

C14H19F2NO2 — CID 105403073

IUPACmethyl 2-[(3,5-difluorophenyl)methylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NCc1cc(F)cc(F)c1
InChIInChI=1S/C14H19F2NO2/c1-9(2)4-13(14(18)19-3)17-8-10-5-11(15)7-12(16)6-10/h5-7,9,13,17H,4,8H2,1-3H3
InChIKeyNIJVPGCVXIUOAP-UHFFFAOYSA-N
MW271.31 g/mol
LogP2.64
Rot. Bonds6

About methyl 2-[(3,5-difluorophenyl)methylamino]-4-methylpentanoate

methyl 2-[(3,5-difluorophenyl)methylamino]-4-methylpentanoate (PubChem CID 105403073) has the molecular formula C14H19F2NO2 and a molecular weight of 271.31 g/mol. Its IUPAC name is methyl 2-[(3,5-difluorophenyl)methylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(3,5-difluorophenyl)methylamino]-4-methylpentanoate
PubChem CID105403073
Molecular FormulaC14H19F2NO2
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Namemethyl 2-[(3,5-difluorophenyl)methylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NCc1cc(F)cc(F)c1
InChIInChI=1S/C14H19F2NO2/c1-9(2)4-13(14(18)19-3)17-8-10-5-11(15)7-12(16)6-10/h5-7,9,13,17H,4,8H2,1-3H3
InChIKeyNIJVPGCVXIUOAP-UHFFFAOYSA-N
XLogP2.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-[(3,5-difluorophenyl)methylamino]-4-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylpentanoate
CID 115980410
methyl 2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]-4-methylpentanoate
CID 79892167
methyl 4-methyl-2-[(2,4,6-trimethylphenyl)methylamino]pentanoate
CID 43688936
methyl 2-[(4-chlorophenyl)methylamino]-4-methylpentanoate
CID 43230599
methyl 2-[(3,4-dichlorophenyl)methylamino]-4-methylpentanoate
CID 43230623
methyl 2-[(4-tert-butylphenyl)methylamino]-4-methylpentanoate
CID 43231003
methyl 2-[(5-bromothiophen-3-yl)methylamino]-4-methylpentanoate
CID 43689088
3-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid
CID 103245759
methyl 2-[(4-cyano-2,6-difluorophenyl)methylamino]-4-methylpentanoate
CID 107037890
methyl 2-[(3-cyanophenyl)methylamino]-4-methylpentanoate
CID 43231753
4-methyl-2-[(3,4,5-trifluorophenyl)methylamino]pentanoic acid
CID 55146013
methyl 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylamino]-4-methylpentanoate
CID 119165331

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,5-difluorophenyl)methylamino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(3,5-difluorophenyl)methylamino]-4-methylpentanoate (CID 105403073) is methyl 2-[(3,5-difluorophenyl)methylamino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(3,5-difluorophenyl)methylamino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(3,5-difluorophenyl)methylamino]-4-methylpentanoate is COC(=O)C(CC(C)C)NCc1cc(F)cc(F)c1.
What is the InChIKey of methyl 2-[(3,5-difluorophenyl)methylamino]-4-methylpentanoate?
The InChIKey is NIJVPGCVXIUOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO2/c1-9(2)4-13(14(18)19-3)17-8-10-5-11(15)7-12(16)6-10/h5-7,9,13,17H,4,8H2,1-3H3.
What are the key properties of methyl 2-[(3,5-difluorophenyl)methylamino]-4-methylpentanoate?
methyl 2-[(3,5-difluorophenyl)methylamino]-4-methylpentanoate has a molecular weight of 271.31 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,5-difluorophenyl)methylamino]-4-methylpentanoate is sourced from PubChem (CID 105403073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).