2-[2-[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]-2-oxoethoxy]acetic acid

C14H19FN2O4 — CID 61327848

IUPAC2-[2-[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]-2-oxoethoxy]acetic acid
SMILESCC(C)N(C)c1ccc(NC(=O)COCC(=O)O)cc1F
InChIInChI=1S/C14H19FN2O4/c1-9(2)17(3)12-5-4-10(6-11(12)15)16-13(18)7-21-8-14(19)20/h4-6,9H,7-8H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyPNMPVHZVCXMVAW-UHFFFAOYSA-N
MW298.31 g/mol
LogP1.71
Rot. Bonds7

About 2-[2-[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]-2-oxoethoxy]acetic acid

2-[2-[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]-2-oxoethoxy]acetic acid (PubChem CID 61327848) has the molecular formula C14H19FN2O4 and a molecular weight of 298.31 g/mol. Its IUPAC name is 2-[2-[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]-2-oxoethoxy]acetic acid
PubChem CID61327848
Molecular FormulaC14H19FN2O4
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name2-[2-[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]-2-oxoethoxy]acetic acid
SMILESCC(C)N(C)c1ccc(NC(=O)COCC(=O)O)cc1F
InChIInChI=1S/C14H19FN2O4/c1-9(2)17(3)12-5-4-10(6-11(12)15)16-13(18)7-21-8-14(19)20/h4-6,9H,7-8H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyPNMPVHZVCXMVAW-UHFFFAOYSA-N
XLogP1.71
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-4-hydroxypentanamide
CID 79200604
ethyl N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]carbamate
CID 61063654
2,2,2-trifluoroethyl N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]carbamate
CID 65168946
2-(azetidin-3-yl)-N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]acetamide
CID 64618160
(2S)-2-amino-N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-methylpentanamide
CID 61173891
1-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(2-hydroxyethyl)urea
CID 110894229
1-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111926029
2-[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]butanoic acid
CID 115352494
2-amino-N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-2-methylbutanamide
CID 79796549
1-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111453091
N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-2-[(2R)-oxolan-2-yl]acetamide
CID 94094576
4-N-benzyl-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine
CID 43679328

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]-2-oxoethoxy]acetic acid (CID 61327848) is 2-[2-[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]-2-oxoethoxy]acetic acid is CC(C)N(C)c1ccc(NC(=O)COCC(=O)O)cc1F.
What is the InChIKey of 2-[2-[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]-2-oxoethoxy]acetic acid?
The InChIKey is PNMPVHZVCXMVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O4/c1-9(2)17(3)12-5-4-10(6-11(12)15)16-13(18)7-21-8-14(19)20/h4-6,9H,7-8H2,1-3H3,(H,16,18)(H,19,20).
What are the key properties of 2-[2-[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]-2-oxoethoxy]acetic acid?
2-[2-[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]-2-oxoethoxy]acetic acid has a molecular weight of 298.31 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 61327848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).