methyl 2-(2-chloro-3-fluoroanilino)-4-(methylamino)butanoate

C12H16ClFN2O2 — CID 153342653

IUPACmethyl 2-(2-chloro-3-fluoroanilino)-4-(methylamino)butanoate
SMILESCNCCC(Nc1cccc(F)c1Cl)C(=O)OC
InChIInChI=1S/C12H16ClFN2O2/c1-15-7-6-10(12(17)18-2)16-9-5-3-4-8(14)11(9)13/h3-5,10,15-16H,6-7H2,1-2H3
InChIKeyGHIVRGRCGCZXDV-UHFFFAOYSA-N
MW274.72 g/mol
LogP2.04
Rot. Bonds6

About methyl 2-(2-chloro-3-fluoroanilino)-4-(methylamino)butanoate

methyl 2-(2-chloro-3-fluoroanilino)-4-(methylamino)butanoate (PubChem CID 153342653) has the molecular formula C12H16ClFN2O2 and a molecular weight of 274.72 g/mol. Its IUPAC name is methyl 2-(2-chloro-3-fluoroanilino)-4-(methylamino)butanoate.

Molecular Properties

Compound Namemethyl 2-(2-chloro-3-fluoroanilino)-4-(methylamino)butanoate
PubChem CID153342653
Molecular FormulaC12H16ClFN2O2
Molecular Weight274.72 g/mol
Exact Mass274.09
IUPAC Namemethyl 2-(2-chloro-3-fluoroanilino)-4-(methylamino)butanoate
SMILESCNCCC(Nc1cccc(F)c1Cl)C(=O)OC
InChIInChI=1S/C12H16ClFN2O2/c1-15-7-6-10(12(17)18-2)16-9-5-3-4-8(14)11(9)13/h3-5,10,15-16H,6-7H2,1-2H3
InChIKeyGHIVRGRCGCZXDV-UHFFFAOYSA-N
XLogP2.04
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.72
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(3-fluoro-2-methylanilino)butanoate
CID 79118150
methyl 2-[(2-chloro-3-fluorobenzoyl)amino]-3-hydroxypropanoate
CID 81462130
methyl 3-(2-chloro-3-fluorophenyl)-2-hydroxypropanoate
CID 112653100
methyl 2-(4-chloro-2-fluoroanilino)hexanoate
CID 103247397
methyl 2-(2-cyano-3-fluoroanilino)butanoate
CID 115352415
methyl 3-[(2-chloro-3-fluorophenyl)methylsulfonyl]-2-methylpropanoate
CID 112652314
methyl 3-[(2-chloro-3-fluorobenzoyl)-methylamino]-2-methylpropanoate
CID 79035725
4-[(2-chloro-3-fluorobenzoyl)amino]-2-methylbutanoic acid
CID 81453598
dimethyl (E)-2-(2-chloro-3-fluoroanilino)but-2-enedioate
CID 168569472
(2S)-2-(2-chloro-3-fluoroanilino)-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;methyl (2S)-2-(2-chloro-3-fluoroanilino)-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate
CID 158784224
(2S)-2-(2-chloro-3-fluoroanilino)-4-[methyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;methyl (2S)-2-(3-fluoro-2-methylanilino)-4-[methyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate
CID 160996536
methyl 2-(2-bromoanilino)-2-(2-chloro-6-fluorophenyl)acetate
CID 60994408

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chloro-3-fluoroanilino)-4-(methylamino)butanoate?
The IUPAC name of methyl 2-(2-chloro-3-fluoroanilino)-4-(methylamino)butanoate (CID 153342653) is methyl 2-(2-chloro-3-fluoroanilino)-4-(methylamino)butanoate.
What is the SMILES notation for methyl 2-(2-chloro-3-fluoroanilino)-4-(methylamino)butanoate?
The canonical SMILES for methyl 2-(2-chloro-3-fluoroanilino)-4-(methylamino)butanoate is CNCCC(Nc1cccc(F)c1Cl)C(=O)OC.
What is the InChIKey of methyl 2-(2-chloro-3-fluoroanilino)-4-(methylamino)butanoate?
The InChIKey is GHIVRGRCGCZXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O2/c1-15-7-6-10(12(17)18-2)16-9-5-3-4-8(14)11(9)13/h3-5,10,15-16H,6-7H2,1-2H3.
What are the key properties of methyl 2-(2-chloro-3-fluoroanilino)-4-(methylamino)butanoate?
methyl 2-(2-chloro-3-fluoroanilino)-4-(methylamino)butanoate has a molecular weight of 274.72 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chloro-3-fluoroanilino)-4-(methylamino)butanoate is sourced from PubChem (CID 153342653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).