ethyl 2-[3-(difluoromethyl)phenyl]-2-(propan-2-ylamino)acetate

C14H19F2NO2 — CID 113328818

IUPACethyl 2-[3-(difluoromethyl)phenyl]-2-(propan-2-ylamino)acetate
SMILESCCOC(=O)C(NC(C)C)c1cccc(C(F)F)c1
InChIInChI=1S/C14H19F2NO2/c1-4-19-14(18)12(17-9(2)3)10-6-5-7-11(8-10)13(15)16/h5-9,12-13,17H,4H2,1-3H3
InChIKeyBRFMZQNVQNWCBY-UHFFFAOYSA-N
MW271.31 g/mol
LogP3.23
Rot. Bonds6

About ethyl 2-[3-(difluoromethyl)phenyl]-2-(propan-2-ylamino)acetate

ethyl 2-[3-(difluoromethyl)phenyl]-2-(propan-2-ylamino)acetate (PubChem CID 113328818) has the molecular formula C14H19F2NO2 and a molecular weight of 271.31 g/mol. Its IUPAC name is ethyl 2-[3-(difluoromethyl)phenyl]-2-(propan-2-ylamino)acetate.

Molecular Properties

Compound Nameethyl 2-[3-(difluoromethyl)phenyl]-2-(propan-2-ylamino)acetate
PubChem CID113328818
Molecular FormulaC14H19F2NO2
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Nameethyl 2-[3-(difluoromethyl)phenyl]-2-(propan-2-ylamino)acetate
SMILESCCOC(=O)C(NC(C)C)c1cccc(C(F)F)c1
InChIInChI=1S/C14H19F2NO2/c1-4-19-14(18)12(17-9(2)3)10-6-5-7-11(8-10)13(15)16/h5-9,12-13,17H,4H2,1-3H3
InChIKeyBRFMZQNVQNWCBY-UHFFFAOYSA-N
XLogP3.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[4-(difluoromethyl)phenyl]-2-(propan-2-ylamino)acetate
CID 113328428
methyl 2-(3-ethoxyphenyl)-2-(propan-2-ylamino)acetate
CID 60873533
ethyl (E)-3-[3-(difluoromethyl)phenyl]prop-2-enoate
CID 58767963
ethyl 2-[4-(difluoromethyl)phenyl]-2-(ethylamino)acetate
CID 113328429
methyl 2-(3-methoxyphenyl)-2-(propan-2-ylamino)acetate
CID 60786504
ethyl 2-(methylamino)-2-(3-propan-2-yloxyphenyl)acetate
CID 61212076
ethyl 3-[3-(difluoromethyl)phenyl]-3-pyrrolidin-1-ylpropanoate
CID 115529432
ethyl 2-(aminomethyl)-3-[3-(difluoromethyl)phenyl]propanoate
CID 113328882
2-[3-(difluoromethyl)phenyl]-2-(propan-2-ylamino)ethanol
CID 115528119
ethyl (2R,3S)-3-[[3-(difluoromethyl)phenyl]carbamoylamino]-2-methylbutanoate
CID 129402429
ethyl 2-(cyclopentylamino)-2-(3-fluorophenyl)acetate
CID 54892911
methyl 2-(cyclopropylmethylamino)-2-[3-(difluoromethyl)phenyl]acetate
CID 115527084

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(difluoromethyl)phenyl]-2-(propan-2-ylamino)acetate?
The IUPAC name of ethyl 2-[3-(difluoromethyl)phenyl]-2-(propan-2-ylamino)acetate (CID 113328818) is ethyl 2-[3-(difluoromethyl)phenyl]-2-(propan-2-ylamino)acetate.
What is the SMILES notation for ethyl 2-[3-(difluoromethyl)phenyl]-2-(propan-2-ylamino)acetate?
The canonical SMILES for ethyl 2-[3-(difluoromethyl)phenyl]-2-(propan-2-ylamino)acetate is CCOC(=O)C(NC(C)C)c1cccc(C(F)F)c1.
What is the InChIKey of ethyl 2-[3-(difluoromethyl)phenyl]-2-(propan-2-ylamino)acetate?
The InChIKey is BRFMZQNVQNWCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO2/c1-4-19-14(18)12(17-9(2)3)10-6-5-7-11(8-10)13(15)16/h5-9,12-13,17H,4H2,1-3H3.
What are the key properties of ethyl 2-[3-(difluoromethyl)phenyl]-2-(propan-2-ylamino)acetate?
ethyl 2-[3-(difluoromethyl)phenyl]-2-(propan-2-ylamino)acetate has a molecular weight of 271.31 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(difluoromethyl)phenyl]-2-(propan-2-ylamino)acetate is sourced from PubChem (CID 113328818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).