methyl 2-[3-(difluoromethyl)phenyl]-2-(oxolan-2-ylmethylamino)acetate

C15H19F2NO3 — CID 115527064

IUPACmethyl 2-[3-(difluoromethyl)phenyl]-2-(oxolan-2-ylmethylamino)acetate
SMILESCOC(=O)C(NCC1CCCO1)c1cccc(C(F)F)c1
InChIInChI=1S/C15H19F2NO3/c1-20-15(19)13(18-9-12-6-3-7-21-12)10-4-2-5-11(8-10)14(16)17/h2,4-5,8,12-14,18H,3,6-7,9H2,1H3
InChIKeySBEUQKDIDQPCNO-UHFFFAOYSA-N
MW299.32 g/mol
LogP2.61
Rot. Bonds6

About methyl 2-[3-(difluoromethyl)phenyl]-2-(oxolan-2-ylmethylamino)acetate

methyl 2-[3-(difluoromethyl)phenyl]-2-(oxolan-2-ylmethylamino)acetate (PubChem CID 115527064) has the molecular formula C15H19F2NO3 and a molecular weight of 299.32 g/mol. Its IUPAC name is methyl 2-[3-(difluoromethyl)phenyl]-2-(oxolan-2-ylmethylamino)acetate.

Molecular Properties

Compound Namemethyl 2-[3-(difluoromethyl)phenyl]-2-(oxolan-2-ylmethylamino)acetate
PubChem CID115527064
Molecular FormulaC15H19F2NO3
Molecular Weight299.32 g/mol
Exact Mass299.13
IUPAC Namemethyl 2-[3-(difluoromethyl)phenyl]-2-(oxolan-2-ylmethylamino)acetate
SMILESCOC(=O)C(NCC1CCCO1)c1cccc(C(F)F)c1
InChIInChI=1S/C15H19F2NO3/c1-20-15(19)13(18-9-12-6-3-7-21-12)10-4-2-5-11(8-10)14(16)17/h2,4-5,8,12-14,18H,3,6-7,9H2,1H3
InChIKeySBEUQKDIDQPCNO-UHFFFAOYSA-N
XLogP2.61
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(3-hydroxyphenyl)-2-(oxolan-2-ylmethylamino)acetate
CID 54890052
methyl 2-(oxolan-2-ylmethylamino)-2-(4-propan-2-ylphenyl)acetate
CID 60994062
methyl 2-(oxolan-2-ylmethylamino)-2-pyridin-3-ylacetate
CID 54890054
methyl 2-(3-bromo-4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetate
CID 60993064
methyl 2-(3-chloro-4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetate
CID 81145280
2-(4-methoxy-3-methylphenyl)-2-(oxolan-2-ylmethylamino)acetamide
CID 62133911
1-(3-methoxyphenyl)-N-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 65378177
methyl 3-methyl-2-(oxolan-2-ylmethylamino)butanoate
CID 43386449
methyl 2-methyl-3-(oxolan-2-ylmethylamino)butanoate
CID 79391941
2-(3-fluoro-4-hydroxyphenyl)-2-(oxolan-2-ylmethylamino)acetamide
CID 107686173
2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetamide
CID 60710779
2-(3-bromo-4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetamide
CID 54892069

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(difluoromethyl)phenyl]-2-(oxolan-2-ylmethylamino)acetate?
The IUPAC name of methyl 2-[3-(difluoromethyl)phenyl]-2-(oxolan-2-ylmethylamino)acetate (CID 115527064) is methyl 2-[3-(difluoromethyl)phenyl]-2-(oxolan-2-ylmethylamino)acetate.
What is the SMILES notation for methyl 2-[3-(difluoromethyl)phenyl]-2-(oxolan-2-ylmethylamino)acetate?
The canonical SMILES for methyl 2-[3-(difluoromethyl)phenyl]-2-(oxolan-2-ylmethylamino)acetate is COC(=O)C(NCC1CCCO1)c1cccc(C(F)F)c1.
What is the InChIKey of methyl 2-[3-(difluoromethyl)phenyl]-2-(oxolan-2-ylmethylamino)acetate?
The InChIKey is SBEUQKDIDQPCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO3/c1-20-15(19)13(18-9-12-6-3-7-21-12)10-4-2-5-11(8-10)14(16)17/h2,4-5,8,12-14,18H,3,6-7,9H2,1H3.
What are the key properties of methyl 2-[3-(difluoromethyl)phenyl]-2-(oxolan-2-ylmethylamino)acetate?
methyl 2-[3-(difluoromethyl)phenyl]-2-(oxolan-2-ylmethylamino)acetate has a molecular weight of 299.32 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(difluoromethyl)phenyl]-2-(oxolan-2-ylmethylamino)acetate is sourced from PubChem (CID 115527064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).