methyl 2-[(4-cyano-2,6-difluorophenyl)methylamino]-4-methylpentanoate

C15H18F2N2O2 — CID 107037890

IUPACmethyl 2-[(4-cyano-2,6-difluorophenyl)methylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NCc1c(F)cc(C#N)cc1F
InChIInChI=1S/C15H18F2N2O2/c1-9(2)4-14(15(20)21-3)19-8-11-12(16)5-10(7-18)6-13(11)17/h5-6,9,14,19H,4,8H2,1-3H3
InChIKeyISPVDMUQDXCTBZ-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.51
Rot. Bonds6

About methyl 2-[(4-cyano-2,6-difluorophenyl)methylamino]-4-methylpentanoate

methyl 2-[(4-cyano-2,6-difluorophenyl)methylamino]-4-methylpentanoate (PubChem CID 107037890) has the molecular formula C15H18F2N2O2 and a molecular weight of 296.32 g/mol. Its IUPAC name is methyl 2-[(4-cyano-2,6-difluorophenyl)methylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(4-cyano-2,6-difluorophenyl)methylamino]-4-methylpentanoate
PubChem CID107037890
Molecular FormulaC15H18F2N2O2
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Namemethyl 2-[(4-cyano-2,6-difluorophenyl)methylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NCc1c(F)cc(C#N)cc1F
InChIInChI=1S/C15H18F2N2O2/c1-9(2)4-14(15(20)21-3)19-8-11-12(16)5-10(7-18)6-13(11)17/h5-6,9,14,19H,4,8H2,1-3H3
InChIKeyISPVDMUQDXCTBZ-UHFFFAOYSA-N
XLogP2.51
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-cyano-2,6-difluorophenyl)methylamino]butanamide
CID 107038987
ethyl 2-[(4-cyano-2,6-difluorophenyl)methylamino]propanoate
CID 107038183
methyl 2-[(3-cyanophenyl)methylamino]-4-methylpentanoate
CID 43231753
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-[(3,5-difluorophenyl)methylamino]-4-methylpentanoate
CID 105403073
methyl 2-[(3-cyano-2-fluorophenyl)methylamino]-4-methylpentanoate
CID 107114513
2-[(4-cyano-2,6-difluorophenyl)methylamino]-N-propylpropanamide
CID 107037878
methyl 2-[[2-(4-cyanophenyl)acetyl]amino]-4-methylpentanoate
CID 62403491
methyl 2-[(4-chlorophenyl)methylamino]-4-methylpentanoate
CID 43230599
methyl 2-[1-(4-cyanophenyl)ethylamino]-4-methylpentanoate
CID 43689035
4-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-3,5-difluorobenzonitrile
CID 107038179

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-cyano-2,6-difluorophenyl)methylamino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(4-cyano-2,6-difluorophenyl)methylamino]-4-methylpentanoate (CID 107037890) is methyl 2-[(4-cyano-2,6-difluorophenyl)methylamino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(4-cyano-2,6-difluorophenyl)methylamino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(4-cyano-2,6-difluorophenyl)methylamino]-4-methylpentanoate is COC(=O)C(CC(C)C)NCc1c(F)cc(C#N)cc1F.
What is the InChIKey of methyl 2-[(4-cyano-2,6-difluorophenyl)methylamino]-4-methylpentanoate?
The InChIKey is ISPVDMUQDXCTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O2/c1-9(2)4-14(15(20)21-3)19-8-11-12(16)5-10(7-18)6-13(11)17/h5-6,9,14,19H,4,8H2,1-3H3.
What are the key properties of methyl 2-[(4-cyano-2,6-difluorophenyl)methylamino]-4-methylpentanoate?
methyl 2-[(4-cyano-2,6-difluorophenyl)methylamino]-4-methylpentanoate has a molecular weight of 296.32 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-cyano-2,6-difluorophenyl)methylamino]-4-methylpentanoate is sourced from PubChem (CID 107037890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).