ethyl 2-(aminomethyl)-2-[(3,4-difluorophenyl)methyl]-3-methylbutanoate

C15H21F2NO2 — CID 106488610

IUPACethyl 2-(aminomethyl)-2-[(3,4-difluorophenyl)methyl]-3-methylbutanoate
SMILESCCOC(=O)C(CN)(Cc1ccc(F)c(F)c1)C(C)C
InChIInChI=1S/C15H21F2NO2/c1-4-20-14(19)15(9-18,10(2)3)8-11-5-6-12(16)13(17)7-11/h5-7,10H,4,8-9,18H2,1-3H3
InChIKeyOXHHTBOUKBSXNU-UHFFFAOYSA-N
MW285.33 g/mol
LogP2.67
Rot. Bonds6

About ethyl 2-(aminomethyl)-2-[(3,4-difluorophenyl)methyl]-3-methylbutanoate

ethyl 2-(aminomethyl)-2-[(3,4-difluorophenyl)methyl]-3-methylbutanoate (PubChem CID 106488610) has the molecular formula C15H21F2NO2 and a molecular weight of 285.33 g/mol. Its IUPAC name is ethyl 2-(aminomethyl)-2-[(3,4-difluorophenyl)methyl]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-(aminomethyl)-2-[(3,4-difluorophenyl)methyl]-3-methylbutanoate
PubChem CID106488610
Molecular FormulaC15H21F2NO2
Molecular Weight285.33 g/mol
Exact Mass285.15
IUPAC Nameethyl 2-(aminomethyl)-2-[(3,4-difluorophenyl)methyl]-3-methylbutanoate
SMILESCCOC(=O)C(CN)(Cc1ccc(F)c(F)c1)C(C)C
InChIInChI=1S/C15H21F2NO2/c1-4-20-14(19)15(9-18,10(2)3)8-11-5-6-12(16)13(17)7-11/h5-7,10H,4,8-9,18H2,1-3H3
InChIKeyOXHHTBOUKBSXNU-UHFFFAOYSA-N
XLogP2.67
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(aminomethyl)-2-[(3,5-dimethylphenyl)methyl]-3-methylbutanoate
CID 106488690
ethyl 2-(aminomethyl)-2-benzyl-3-methylbutanoate
CID 106488665
ethyl 2-(aminomethyl)-3-methyl-2-(pyridin-4-ylmethyl)butanoate
CID 106488674
ethyl 2-(aminomethyl)-2-[(5-fluoro-2-methylphenyl)methyl]-3-methylbutanoate
CID 106488682
ethyl 2-(aminomethyl)-2-[(2-fluoro-4-methoxyphenyl)methyl]-3-methylbutanoate
CID 106488731
ethyl 2-(aminomethyl)-3-methyl-2-[(2,4,6-trimethylphenyl)methyl]butanoate
CID 106488625
2-[(3,4-difluorophenyl)methyl]-2-fluoro-3-methylbutan-1-amine
CID 112566729
2-[(3,4-difluorophenyl)methyl]-2-ethylbutan-1-amine
CID 82929509
2-[(3,4-difluorophenyl)methyl]-2-ethylbutanoic acid
CID 82919875
1-(3,4-difluorophenyl)-2,3-dimethylpentan-2-ol
CID 82919789
ethyl 2-(3,4-difluorophenyl)sulfanyl-2-methylpropanoate
CID 116853899
ethyl 3-(3,4-difluorophenyl)-2-ethyl-2-hydroxybutanoate
CID 79299548

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(aminomethyl)-2-[(3,4-difluorophenyl)methyl]-3-methylbutanoate?
The IUPAC name of ethyl 2-(aminomethyl)-2-[(3,4-difluorophenyl)methyl]-3-methylbutanoate (CID 106488610) is ethyl 2-(aminomethyl)-2-[(3,4-difluorophenyl)methyl]-3-methylbutanoate.
What is the SMILES notation for ethyl 2-(aminomethyl)-2-[(3,4-difluorophenyl)methyl]-3-methylbutanoate?
The canonical SMILES for ethyl 2-(aminomethyl)-2-[(3,4-difluorophenyl)methyl]-3-methylbutanoate is CCOC(=O)C(CN)(Cc1ccc(F)c(F)c1)C(C)C.
What is the InChIKey of ethyl 2-(aminomethyl)-2-[(3,4-difluorophenyl)methyl]-3-methylbutanoate?
The InChIKey is OXHHTBOUKBSXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO2/c1-4-20-14(19)15(9-18,10(2)3)8-11-5-6-12(16)13(17)7-11/h5-7,10H,4,8-9,18H2,1-3H3.
What are the key properties of ethyl 2-(aminomethyl)-2-[(3,4-difluorophenyl)methyl]-3-methylbutanoate?
ethyl 2-(aminomethyl)-2-[(3,4-difluorophenyl)methyl]-3-methylbutanoate has a molecular weight of 285.33 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(aminomethyl)-2-[(3,4-difluorophenyl)methyl]-3-methylbutanoate is sourced from PubChem (CID 106488610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).