ethyl 4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(methylamino)butanoate

C15H21F2NO3 — CID 60786071

IUPACethyl 4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(methylamino)butanoate
SMILESCCOC(=O)C(C)(CCc1ccc(OC(F)F)cc1)NC
InChIInChI=1S/C15H21F2NO3/c1-4-20-13(19)15(2,18-3)10-9-11-5-7-12(8-6-11)21-14(16)17/h5-8,14,18H,4,9-10H2,1-3H3
InChIKeyANXRGNJHKPHGCK-UHFFFAOYSA-N
MW301.33 g/mol
LogP2.76
Rot. Bonds8

About ethyl 4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(methylamino)butanoate

ethyl 4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(methylamino)butanoate (PubChem CID 60786071) has the molecular formula C15H21F2NO3 and a molecular weight of 301.33 g/mol. Its IUPAC name is ethyl 4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(methylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(methylamino)butanoate
PubChem CID60786071
Molecular FormulaC15H21F2NO3
Molecular Weight301.33 g/mol
Exact Mass301.15
IUPAC Nameethyl 4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(methylamino)butanoate
SMILESCCOC(=O)C(C)(CCc1ccc(OC(F)F)cc1)NC
InChIInChI=1S/C15H21F2NO3/c1-4-20-13(19)15(2,18-3)10-9-11-5-7-12(8-6-11)21-14(16)17/h5-8,14,18H,4,9-10H2,1-3H3
InChIKeyANXRGNJHKPHGCK-UHFFFAOYSA-N
XLogP2.76
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 ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-(difluoromethoxy)phenyl]-3-methyl-3-(methylamino)pentanoic acid
CID 65236992
methyl 4-[4-(difluoromethoxy)phenyl]-2-hydroxy-2-methylbutanoate
CID 55048145
4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(propan-2-ylamino)butanoic acid
CID 43754267
5-[4-(difluoromethoxy)phenyl]-3-methyl-3-(methylamino)pentan-1-ol
CID 65234748
ethyl 2-acetamido-4-(4-methoxyphenyl)-2-methylbutanoate
CID 146168916
ethyl 2-[4-(difluoromethoxy)phenyl]-2-(ethylamino)propanoate
CID 60786372
1-(3,3-difluorobutyl)-4-(difluoromethoxy)benzene
CID 142625431
4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(methylamino)butanenitrile
CID 43114983
4-[4-(difluoromethoxy)phenyl]-1,1-difluoro-2-methylbutan-2-ol
CID 80605943
ethyl 2-methyl-2-(methylamino)-4-[methyl(2-phenylethyl)amino]butanoate
CID 65487091
4-O-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 9015453
N-(1-aminopropan-2-yl)-3-[4-(difluoromethoxy)phenyl]-N-methylpropanamide
CID 119584021

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(methylamino)butanoate?
The IUPAC name of ethyl 4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(methylamino)butanoate (CID 60786071) is ethyl 4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(methylamino)butanoate.
What is the SMILES notation for ethyl 4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(methylamino)butanoate?
The canonical SMILES for ethyl 4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(methylamino)butanoate is CCOC(=O)C(C)(CCc1ccc(OC(F)F)cc1)NC.
What is the InChIKey of ethyl 4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(methylamino)butanoate?
The InChIKey is ANXRGNJHKPHGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO3/c1-4-20-13(19)15(2,18-3)10-9-11-5-7-12(8-6-11)21-14(16)17/h5-8,14,18H,4,9-10H2,1-3H3.
What are the key properties of ethyl 4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(methylamino)butanoate?
ethyl 4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(methylamino)butanoate has a molecular weight of 301.33 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(methylamino)butanoate is sourced from PubChem (CID 60786071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).