2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetic acid;ethane

C17H24FNO2 — CID 142522461

IUPAC2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetic acid;ethane
SMILESCC.CC(C)c1cc(C#N)c(F)c(C(C)C)c1CC(=O)O
InChIInChI=1S/C15H18FNO2.C2H6/c1-8(2)11-5-10(7-17)15(16)14(9(3)4)12(11)6-13(18)19;1-2/h5,8-9H,6H2,1-4H3,(H,18,19);1-2H3
InChIKeyRQPHCGMNLOMEBC-UHFFFAOYSA-N
MW293.38 g/mol
LogP4.60
Rot. Bonds4

About 2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetic acid;ethane

2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetic acid;ethane (PubChem CID 142522461) has the molecular formula C17H24FNO2 and a molecular weight of 293.38 g/mol. Its IUPAC name is 2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetic acid;ethane.

Molecular Properties

Compound Name2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetic acid;ethane
PubChem CID142522461
Molecular FormulaC17H24FNO2
Molecular Weight293.38 g/mol
Exact Mass293.18
IUPAC Name2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetic acid;ethane
SMILESCC.CC(C)c1cc(C#N)c(F)c(C(C)C)c1CC(=O)O
InChIInChI=1S/C15H18FNO2.C2H6/c1-8(2)11-5-10(7-17)15(16)14(9(3)4)12(11)6-13(18)19;1-2/h5,8-9H,6H2,1-4H3,(H,18,19);1-2H3
InChIKeyRQPHCGMNLOMEBC-UHFFFAOYSA-N
XLogP4.60
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-cyano-3-fluoro-6-(2-methylpropyl)-2-propan-2-ylphenyl]acetic acid
CID 151501744
tert-butyl 2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetate;ethane;methanamine
CID 142522437
2-[4-fluoro-3-methyl-2,6-di(propan-2-yl)phenyl]acetic acid
CID 145387602
2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]-N-[[3-(2-hydroxypropan-2-yl)-1,2-oxazol-5-yl]sulfonyl]acetamide
CID 166048001
2-(4-cyano-6-cyclopropyl-3-fluoro-2-propan-2-ylphenyl)acetamide
CID 142522392
tert-butyl 2-[3-cyano-2,6-di(propan-2-yl)phenyl]acetate;2-[3-cyano-2,6-di(propan-2-yl)phenyl]acetic acid
CID 163666716
4-(4,4-dimethyl-2-oxopentyl)-2-fluoro-5-(2-methylpropyl)-3-propan-2-ylbenzonitrile
CID 162500440
N-[amino-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide;sulfane
CID 158443671
[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl] cyanate
CID 164927383
2-(6-cyano-2-fluoro-3-methylphenyl)acetic acid
CID 131168116
2-[4-(4-fluorophenyl)-3-(hydroxymethyl)-2,6-di(propan-2-yl)phenyl]acetic acid
CID 22004868
2-[4-methyl-2,6-di(propan-2-yl)phenyl]acetic acid
CID 137459361

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetic acid;ethane?
The IUPAC name of 2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetic acid;ethane (CID 142522461) is 2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetic acid;ethane.
What is the SMILES notation for 2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetic acid;ethane?
The canonical SMILES for 2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetic acid;ethane is CC.CC(C)c1cc(C#N)c(F)c(C(C)C)c1CC(=O)O.
What is the InChIKey of 2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetic acid;ethane?
The InChIKey is RQPHCGMNLOMEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO2.C2H6/c1-8(2)11-5-10(7-17)15(16)14(9(3)4)12(11)6-13(18)19;1-2/h5,8-9H,6H2,1-4H3,(H,18,19);1-2H3.
What are the key properties of 2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetic acid;ethane?
2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetic acid;ethane has a molecular weight of 293.38 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetic acid;ethane is sourced from PubChem (CID 142522461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).