methyl 4-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]anilino]-4-oxobutanoate

C20H16F7NO4 — CID 130263494

IUPACmethyl 4-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]anilino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2F)cc1
InChIInChI=1S/C20H16F7NO4/c1-32-17(30)9-8-16(29)28-13-5-2-11(3-6-13)14-7-4-12(10-15(14)21)18(31,19(22,23)24)20(25,26)27/h2-7,10,31H,8-9H2,1H3,(H,28,29)
InChIKeyQRNIAQAINCIHGV-UHFFFAOYSA-N
MW467.34 g/mol
LogP4.70
Rot. Bonds6

About methyl 4-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]anilino]-4-oxobutanoate

methyl 4-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]anilino]-4-oxobutanoate (PubChem CID 130263494) has the molecular formula C20H16F7NO4 and a molecular weight of 467.34 g/mol. Its IUPAC name is methyl 4-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]anilino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]anilino]-4-oxobutanoate
PubChem CID130263494
Molecular FormulaC20H16F7NO4
Molecular Weight467.34 g/mol
Exact Mass467.10
IUPAC Namemethyl 4-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]anilino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2F)cc1
InChIInChI=1S/C20H16F7NO4/c1-32-17(30)9-8-16(29)28-13-5-2-11(3-6-13)14-7-4-12(10-15(14)21)18(31,19(22,23)24)20(25,26)27/h2-7,10,31H,8-9H2,1H3,(H,28,29)
InChIKeyQRNIAQAINCIHGV-UHFFFAOYSA-N
XLogP4.70
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.34
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]anilino]-4-oxobutanoate with MolForge

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Related Compounds

N-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]heptanamide
CID 130261792
Methyl 5-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]anilino]-5-oxopentanoate
CID 130261825
2-(2-aminophenyl)-N-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]acetamide
CID 141761791
4-cyclohexyl-N-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]butanamide
CID 130261824
N-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-3-phenylpropanamide
CID 130261871
N-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]hexanamide
CID 130262004
N-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]pentanamide
CID 130262014
CID 130262024
CID 130262024
N-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-5-oxohexanamide
CID 130262256
2-(4-aminophenyl)-N-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]acetamide
CID 141761793
4-(4-Fluoroanilino)-2-methyl-3-(4-methylbenzyl)-4-oxobutanoic acid
CID 2909865
4-Methyl-2-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
CID 68205931

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]anilino]-4-oxobutanoate?
The IUPAC name of methyl 4-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]anilino]-4-oxobutanoate (CID 130263494) is methyl 4-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]anilino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]anilino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]anilino]-4-oxobutanoate is COC(=O)CCC(=O)Nc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2F)cc1.
What is the InChIKey of methyl 4-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]anilino]-4-oxobutanoate?
The InChIKey is QRNIAQAINCIHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F7NO4/c1-32-17(30)9-8-16(29)28-13-5-2-11(3-6-13)14-7-4-12(10-15(14)21)18(31,19(22,23)24)20(25,26)27/h2-7,10,31H,8-9H2,1H3,(H,28,29).
What are the key properties of methyl 4-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]anilino]-4-oxobutanoate?
methyl 4-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]anilino]-4-oxobutanoate has a molecular weight of 467.34 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]anilino]-4-oxobutanoate is sourced from PubChem (CID 130263494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).