methyl 2-(cyclopropylmethylamino)-2-(3,4-difluorophenyl)acetate

C13H15F2NO2 — CID 54894261

IUPACmethyl 2-(cyclopropylmethylamino)-2-(3,4-difluorophenyl)acetate
SMILESCOC(=O)C(NCC1CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C13H15F2NO2/c1-18-13(17)12(16-7-8-2-3-8)9-4-5-10(14)11(15)6-9/h4-6,8,12,16H,2-3,7H2,1H3
InChIKeyGOHRKPOJWWHGSK-UHFFFAOYSA-N
MW255.26 g/mol
LogP2.18
Rot. Bonds5

About methyl 2-(cyclopropylmethylamino)-2-(3,4-difluorophenyl)acetate

methyl 2-(cyclopropylmethylamino)-2-(3,4-difluorophenyl)acetate (PubChem CID 54894261) has the molecular formula C13H15F2NO2 and a molecular weight of 255.26 g/mol. Its IUPAC name is methyl 2-(cyclopropylmethylamino)-2-(3,4-difluorophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(cyclopropylmethylamino)-2-(3,4-difluorophenyl)acetate
PubChem CID54894261
Molecular FormulaC13H15F2NO2
Molecular Weight255.26 g/mol
Exact Mass255.11
IUPAC Namemethyl 2-(cyclopropylmethylamino)-2-(3,4-difluorophenyl)acetate
SMILESCOC(=O)C(NCC1CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C13H15F2NO2/c1-18-13(17)12(16-7-8-2-3-8)9-4-5-10(14)11(15)6-9/h4-6,8,12,16H,2-3,7H2,1H3
InChIKeyGOHRKPOJWWHGSK-UHFFFAOYSA-N
XLogP2.18
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(cyclopropylmethylamino)-2-(3-fluoro-4-hydroxyphenyl)acetate
CID 107690278
methyl 2-(3,4-difluorophenyl)-2-(ethylamino)acetate
CID 60787024
methyl 2-(cyclopropylmethylamino)-2-(3,4-dibromophenyl)acetate
CID 114077398
methyl 2-(cyclopropylmethylamino)-2-[3-(difluoromethyl)phenyl]acetate
CID 115527084
methyl 2-(3,4-difluorophenyl)-2-(prop-2-ynylamino)acetate
CID 62355526
methyl 2-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54893180
2-(cyclopropylmethylamino)-2-(4-fluoro-3-methylphenyl)acetamide
CID 62119932
2-(3-bromo-4-fluorophenyl)-2-(cyclopropylmethylamino)acetamide
CID 60995391
methyl 2-(3-chloro-4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetate
CID 81145280
methyl 2-(3-bromo-4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetate
CID 60993064
1-(3,4-difluorophenyl)-N-[(4-methylcyclohexyl)methyl]ethanamine
CID 55192396
N-(cyclohexylmethyl)-1-(3,4-difluorophenyl)ethanamine
CID 43216007

Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclopropylmethylamino)-2-(3,4-difluorophenyl)acetate?
The IUPAC name of methyl 2-(cyclopropylmethylamino)-2-(3,4-difluorophenyl)acetate (CID 54894261) is methyl 2-(cyclopropylmethylamino)-2-(3,4-difluorophenyl)acetate.
What is the SMILES notation for methyl 2-(cyclopropylmethylamino)-2-(3,4-difluorophenyl)acetate?
The canonical SMILES for methyl 2-(cyclopropylmethylamino)-2-(3,4-difluorophenyl)acetate is COC(=O)C(NCC1CC1)c1ccc(F)c(F)c1.
What is the InChIKey of methyl 2-(cyclopropylmethylamino)-2-(3,4-difluorophenyl)acetate?
The InChIKey is GOHRKPOJWWHGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO2/c1-18-13(17)12(16-7-8-2-3-8)9-4-5-10(14)11(15)6-9/h4-6,8,12,16H,2-3,7H2,1H3.
What are the key properties of methyl 2-(cyclopropylmethylamino)-2-(3,4-difluorophenyl)acetate?
methyl 2-(cyclopropylmethylamino)-2-(3,4-difluorophenyl)acetate has a molecular weight of 255.26 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclopropylmethylamino)-2-(3,4-difluorophenyl)acetate is sourced from PubChem (CID 54894261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).