ethyl 2-(butan-2-ylamino)-2-[2-(difluoromethoxy)phenyl]acetate

C15H21F2NO3 — CID 61023653

IUPACethyl 2-(butan-2-ylamino)-2-[2-(difluoromethoxy)phenyl]acetate
SMILESCCOC(=O)C(NC(C)CC)c1ccccc1OC(F)F
InChIInChI=1S/C15H21F2NO3/c1-4-10(3)18-13(14(19)20-5-2)11-8-6-7-9-12(11)21-15(16)17/h6-10,13,15,18H,4-5H2,1-3H3
InChIKeyBWYPTRHASMDJQB-UHFFFAOYSA-N
MW301.33 g/mol
LogP3.28
Rot. Bonds8

About ethyl 2-(butan-2-ylamino)-2-[2-(difluoromethoxy)phenyl]acetate

ethyl 2-(butan-2-ylamino)-2-[2-(difluoromethoxy)phenyl]acetate (PubChem CID 61023653) has the molecular formula C15H21F2NO3 and a molecular weight of 301.33 g/mol. Its IUPAC name is ethyl 2-(butan-2-ylamino)-2-[2-(difluoromethoxy)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-(butan-2-ylamino)-2-[2-(difluoromethoxy)phenyl]acetate
PubChem CID61023653
Molecular FormulaC15H21F2NO3
Molecular Weight301.33 g/mol
Exact Mass301.15
IUPAC Nameethyl 2-(butan-2-ylamino)-2-[2-(difluoromethoxy)phenyl]acetate
SMILESCCOC(=O)C(NC(C)CC)c1ccccc1OC(F)F
InChIInChI=1S/C15H21F2NO3/c1-4-10(3)18-13(14(19)20-5-2)11-8-6-7-9-12(11)21-15(16)17/h6-10,13,15,18H,4-5H2,1-3H3
InChIKeyBWYPTRHASMDJQB-UHFFFAOYSA-N
XLogP3.28
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(butan-2-ylamino)-2-(2-ethoxyphenyl)acetate
CID 61026398
2-(butan-2-ylamino)-2-(2-methoxyphenyl)acetamide
CID 54907954
methyl 2-[1-[2-(difluoromethoxy)phenyl]ethylamino]butanoate
CID 115352796
2-[1-[2-(difluoromethoxy)phenyl]ethylamino]butanoic acid
CID 115352797
(2S)-2-amino-N-[1-[2-(difluoromethoxy)phenyl]ethyl]butanamide;hydrochloride
CID 119285586
(1S)-1-[2-(difluoromethoxy)phenyl]propan-1-ol
CID 78930737
(1S)-1-[2-(difluoromethoxy)phenyl]-2-methylbutan-1-amine;hydrochloride
CID 171230995
2-[1-[2-(difluoromethoxy)phenyl]ethylamino]butan-1-ol
CID 43207134
3-[2-(difluoromethoxy)phenyl]-3-(methylamino)propanamide
CID 65236190
4-[1-[2-(difluoromethoxy)phenyl]ethylamino]butanamide
CID 60863199
(1R,2S)-1-amino-1-[2-(difluoromethoxy)phenyl]butan-2-ol
CID 171264497
N-[1-[2-(difluoromethoxy)phenyl]ethyl]-2-methylpentan-3-amine
CID 43787074

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(butan-2-ylamino)-2-[2-(difluoromethoxy)phenyl]acetate?
The IUPAC name of ethyl 2-(butan-2-ylamino)-2-[2-(difluoromethoxy)phenyl]acetate (CID 61023653) is ethyl 2-(butan-2-ylamino)-2-[2-(difluoromethoxy)phenyl]acetate.
What is the SMILES notation for ethyl 2-(butan-2-ylamino)-2-[2-(difluoromethoxy)phenyl]acetate?
The canonical SMILES for ethyl 2-(butan-2-ylamino)-2-[2-(difluoromethoxy)phenyl]acetate is CCOC(=O)C(NC(C)CC)c1ccccc1OC(F)F.
What is the InChIKey of ethyl 2-(butan-2-ylamino)-2-[2-(difluoromethoxy)phenyl]acetate?
The InChIKey is BWYPTRHASMDJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO3/c1-4-10(3)18-13(14(19)20-5-2)11-8-6-7-9-12(11)21-15(16)17/h6-10,13,15,18H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(butan-2-ylamino)-2-[2-(difluoromethoxy)phenyl]acetate?
ethyl 2-(butan-2-ylamino)-2-[2-(difluoromethoxy)phenyl]acetate has a molecular weight of 301.33 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(butan-2-ylamino)-2-[2-(difluoromethoxy)phenyl]acetate is sourced from PubChem (CID 61023653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).