ethane;3-(methylamino)-4-(2,4,5-trifluorophenyl)butanoic acid

C13H18F3NO2 — CID 153347348

IUPACethane;3-(methylamino)-4-(2,4,5-trifluorophenyl)butanoic acid
SMILESCC.CNC(CC(=O)O)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C11H12F3NO2.C2H6/c1-15-7(4-11(16)17)2-6-3-9(13)10(14)5-8(6)12;1-2/h3,5,7,15H,2,4H2,1H3,(H,16,17);1-2H3
InChIKeyIYNYCXFXCOINMX-UHFFFAOYSA-N
MW277.29 g/mol
LogP2.74
Rot. Bonds5

About ethane;3-(methylamino)-4-(2,4,5-trifluorophenyl)butanoic acid

ethane;3-(methylamino)-4-(2,4,5-trifluorophenyl)butanoic acid (PubChem CID 153347348) has the molecular formula C13H18F3NO2 and a molecular weight of 277.29 g/mol. Its IUPAC name is ethane;3-(methylamino)-4-(2,4,5-trifluorophenyl)butanoic acid.

Molecular Properties

Compound Nameethane;3-(methylamino)-4-(2,4,5-trifluorophenyl)butanoic acid
PubChem CID153347348
Molecular FormulaC13H18F3NO2
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Nameethane;3-(methylamino)-4-(2,4,5-trifluorophenyl)butanoic acid
SMILESCC.CNC(CC(=O)O)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C11H12F3NO2.C2H6/c1-15-7(4-11(16)17)2-6-3-9(13)10(14)5-8(6)12;1-2/h3,5,7,15H,2,4H2,1H3,(H,16,17);1-2H3
InChIKeyIYNYCXFXCOINMX-UHFFFAOYSA-N
XLogP2.74
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid
CID 155892713
(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid
CID 7146283
3-amino-4-(2,4,5-trifluorophenyl)butanoic acid
CID 174927990
(3S)-3-(phenylmethoxyamino)-4-(2,4,5-trifluorophenyl)butanoic acid
CID 92982616
(Z)-but-2-enedioic acid;(3S)-3-[[(1R)-1-phenylethyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid
CID 71253135
3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid
CID 66728559
(3R)-1-diazo-3-(methylamino)-4-(2,4,5-trifluorophenyl)butan-2-one
CID 173476816
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate
CID 66660640
4-amino-5-(2,4,5-trifluorophenyl)pentan-2-one
CID 76606923
tert-butyl N-[(2R)-4-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]ethylamino]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 163202893
(3R)-4-(benzylamino)-4-oxo-3-[(2,4,5-trifluorophenyl)methyl]butanoic acid
CID 154725206
4-(2,4,5-trifluorophenyl)butan-2-ylcarbamic acid
CID 90734315

Frequently Asked Questions

What is the IUPAC name of ethane;3-(methylamino)-4-(2,4,5-trifluorophenyl)butanoic acid?
The IUPAC name of ethane;3-(methylamino)-4-(2,4,5-trifluorophenyl)butanoic acid (CID 153347348) is ethane;3-(methylamino)-4-(2,4,5-trifluorophenyl)butanoic acid.
What is the SMILES notation for ethane;3-(methylamino)-4-(2,4,5-trifluorophenyl)butanoic acid?
The canonical SMILES for ethane;3-(methylamino)-4-(2,4,5-trifluorophenyl)butanoic acid is CC.CNC(CC(=O)O)Cc1cc(F)c(F)cc1F.
What is the InChIKey of ethane;3-(methylamino)-4-(2,4,5-trifluorophenyl)butanoic acid?
The InChIKey is IYNYCXFXCOINMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2.C2H6/c1-15-7(4-11(16)17)2-6-3-9(13)10(14)5-8(6)12;1-2/h3,5,7,15H,2,4H2,1H3,(H,16,17);1-2H3.
What are the key properties of ethane;3-(methylamino)-4-(2,4,5-trifluorophenyl)butanoic acid?
ethane;3-(methylamino)-4-(2,4,5-trifluorophenyl)butanoic acid has a molecular weight of 277.29 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(methylamino)-4-(2,4,5-trifluorophenyl)butanoic acid is sourced from PubChem (CID 153347348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).