methyl 4-(3,4-difluorophenyl)-3-(methylamino)butanoate

C12H15F2NO2 — CID 82351619

IUPACmethyl 4-(3,4-difluorophenyl)-3-(methylamino)butanoate
SMILESCNC(CC(=O)OC)Cc1ccc(F)c(F)c1
InChIInChI=1S/C12H15F2NO2/c1-15-9(7-12(16)17-2)5-8-3-4-10(13)11(14)6-8/h3-4,6,9,15H,5,7H2,1-2H3
InChIKeyCTLZKIMLBSIFKP-UHFFFAOYSA-N
MW243.25 g/mol
LogP1.66
Rot. Bonds5

About methyl 4-(3,4-difluorophenyl)-3-(methylamino)butanoate

methyl 4-(3,4-difluorophenyl)-3-(methylamino)butanoate (PubChem CID 82351619) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is methyl 4-(3,4-difluorophenyl)-3-(methylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(3,4-difluorophenyl)-3-(methylamino)butanoate
PubChem CID82351619
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC Namemethyl 4-(3,4-difluorophenyl)-3-(methylamino)butanoate
SMILESCNC(CC(=O)OC)Cc1ccc(F)c(F)c1
InChIInChI=1S/C12H15F2NO2/c1-15-9(7-12(16)17-2)5-8-3-4-10(13)11(14)6-8/h3-4,6,9,15H,5,7H2,1-2H3
InChIKeyCTLZKIMLBSIFKP-UHFFFAOYSA-N
XLogP1.66
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(3,4-difluorophenyl)-3-(2-hydroxyethylamino)butanoate
CID 82351608
methyl 4-[(3,4-difluorophenyl)methylamino]-3-hydroxybutanoate
CID 115123344
1-(3,4-difluorophenyl)-N-methylpent-4-yn-2-amine
CID 114977659
(2R)-3-(3,4-difluorophenyl)-N-methyl-2-(methylamino)propanamide
CID 10561294
methyl 4-(4-fluoro-3-methylphenyl)-3-(pentylamino)butanoate
CID 82351496
methyl 3-[(3,4-difluorophenyl)methylamino]propanoate
CID 43088323
methyl 4-(2,3-dihydro-1H-inden-5-yl)-3-(propan-2-ylamino)butanoate
CID 82351467
methyl (3R)-3-(3,4-difluorophenyl)-3-hydroxypropanoate
CID 138605518
1-(3,4-difluorophenyl)-N-methyl-3-(2-methylpropylsulfanyl)propan-2-amine
CID 82923071
methyl (3R)-3-amino-3-(3,4-difluorophenyl)propanoate
CID 29059566
methyl 5-(3,4-difluorophenyl)-4-oxopentanoate
CID 63899481
methyl (3R)-4-hydroxy-3-(methylamino)butanoate
CID 88981665

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-difluorophenyl)-3-(methylamino)butanoate?
The IUPAC name of methyl 4-(3,4-difluorophenyl)-3-(methylamino)butanoate (CID 82351619) is methyl 4-(3,4-difluorophenyl)-3-(methylamino)butanoate.
What is the SMILES notation for methyl 4-(3,4-difluorophenyl)-3-(methylamino)butanoate?
The canonical SMILES for methyl 4-(3,4-difluorophenyl)-3-(methylamino)butanoate is CNC(CC(=O)OC)Cc1ccc(F)c(F)c1.
What is the InChIKey of methyl 4-(3,4-difluorophenyl)-3-(methylamino)butanoate?
The InChIKey is CTLZKIMLBSIFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2/c1-15-9(7-12(16)17-2)5-8-3-4-10(13)11(14)6-8/h3-4,6,9,15H,5,7H2,1-2H3.
What are the key properties of methyl 4-(3,4-difluorophenyl)-3-(methylamino)butanoate?
methyl 4-(3,4-difluorophenyl)-3-(methylamino)butanoate has a molecular weight of 243.25 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-difluorophenyl)-3-(methylamino)butanoate is sourced from PubChem (CID 82351619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).