2-[(2,4-difluorophenyl)methylamino]ethyl 2,2-dimethylpropanoate

C14H19F2NO2 — CID 82532966

IUPAC2-[(2,4-difluorophenyl)methylamino]ethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCNCc1ccc(F)cc1F
InChIInChI=1S/C14H19F2NO2/c1-14(2,3)13(18)19-7-6-17-9-10-4-5-11(15)8-12(10)16/h4-5,8,17H,6-7,9H2,1-3H3
InChIKeyXOOOYSSSEPUTLE-UHFFFAOYSA-N
MW271.31 g/mol
LogP2.64
Rot. Bonds5

About 2-[(2,4-difluorophenyl)methylamino]ethyl 2,2-dimethylpropanoate

2-[(2,4-difluorophenyl)methylamino]ethyl 2,2-dimethylpropanoate (PubChem CID 82532966) has the molecular formula C14H19F2NO2 and a molecular weight of 271.31 g/mol. Its IUPAC name is 2-[(2,4-difluorophenyl)methylamino]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[(2,4-difluorophenyl)methylamino]ethyl 2,2-dimethylpropanoate
PubChem CID82532966
Molecular FormulaC14H19F2NO2
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name2-[(2,4-difluorophenyl)methylamino]ethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCNCc1ccc(F)cc1F
InChIInChI=1S/C14H19F2NO2/c1-14(2,3)13(18)19-7-6-17-9-10-4-5-11(15)8-12(10)16/h4-5,8,17H,6-7,9H2,1-3H3
InChIKeyXOOOYSSSEPUTLE-UHFFFAOYSA-N
XLogP2.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,4-difluorophenyl)methylamino]ethyl cyclopropanecarboxylate
CID 82532965
tert-butyl N-[3-[(2,4-difluorophenyl)methylamino]propyl]carbamate
CID 78942148
N-[2-[(2,4-difluorophenyl)methylamino]ethyl]acetamide
CID 28684424
2-[(4-ethylphenyl)methylamino]ethyl 2,2-dimethylpropanoate
CID 82533439
4-[(2,4-difluorophenyl)methylamino]butanoic acid
CID 60782740
N-[(2,4-difluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 28726567
2-[(2,4-difluorophenyl)methylamino]-N-(3-methoxypropyl)acetamide
CID 62228874
1-[(2,4-difluorophenyl)methylamino]propan-2-yl acetate
CID 82532955
N-[(2,4-difluorophenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
CID 113405469
N-(2-amino-2-methylpropyl)-2-(2,4-difluorophenyl)acetamide;hydrochloride
CID 119629495
N-[(2,4-difluorophenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115632808
2-cyclohexyloxy-N-[(2,4-difluorophenyl)methyl]ethanamine
CID 55220336

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluorophenyl)methylamino]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[(2,4-difluorophenyl)methylamino]ethyl 2,2-dimethylpropanoate (CID 82532966) is 2-[(2,4-difluorophenyl)methylamino]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[(2,4-difluorophenyl)methylamino]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[(2,4-difluorophenyl)methylamino]ethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCCNCc1ccc(F)cc1F.
What is the InChIKey of 2-[(2,4-difluorophenyl)methylamino]ethyl 2,2-dimethylpropanoate?
The InChIKey is XOOOYSSSEPUTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO2/c1-14(2,3)13(18)19-7-6-17-9-10-4-5-11(15)8-12(10)16/h4-5,8,17H,6-7,9H2,1-3H3.
What are the key properties of 2-[(2,4-difluorophenyl)methylamino]ethyl 2,2-dimethylpropanoate?
2-[(2,4-difluorophenyl)methylamino]ethyl 2,2-dimethylpropanoate has a molecular weight of 271.31 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluorophenyl)methylamino]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 82532966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).