tert-butyl 2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetate;ethane;methanamine

C22H37FN2O2 — CID 142522437

IUPACtert-butyl 2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetate;ethane;methanamine
SMILESCC.CC(C)c1cc(C#N)c(F)c(C(C)C)c1CC(=O)OC(C)(C)C.CN
InChIInChI=1S/C19H26FNO2.C2H6.CH5N/c1-11(2)14-8-13(10-21)18(20)17(12(3)4)15(14)9-16(22)23-19(5,6)7;2*1-2/h8,11-12H,9H2,1-7H3;1-2H3;2H2,1H3
InChIKeyXYROCSZCOHNRRB-UHFFFAOYSA-N
MW380.55 g/mol
LogP5.43
Rot. Bonds4

About tert-butyl 2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetate;ethane;methanamine

tert-butyl 2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetate;ethane;methanamine (PubChem CID 142522437) has the molecular formula C22H37FN2O2 and a molecular weight of 380.55 g/mol. Its IUPAC name is tert-butyl 2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetate;ethane;methanamine.

Molecular Properties

Compound Nametert-butyl 2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetate;ethane;methanamine
PubChem CID142522437
Molecular FormulaC22H37FN2O2
Molecular Weight380.55 g/mol
Exact Mass380.28
IUPAC Nametert-butyl 2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetate;ethane;methanamine
SMILESCC.CC(C)c1cc(C#N)c(F)c(C(C)C)c1CC(=O)OC(C)(C)C.CN
InChIInChI=1S/C19H26FNO2.C2H6.CH5N/c1-11(2)14-8-13(10-21)18(20)17(12(3)4)15(14)9-16(22)23-19(5,6)7;2*1-2/h8,11-12H,9H2,1-7H3;1-2H3;2H2,1H3
InChIKeyXYROCSZCOHNRRB-UHFFFAOYSA-N
XLogP5.43
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.55
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetic acid;ethane
CID 142522461
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
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
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
tert-butyl 2-[1-methyl-4,6-di(propan-2-yl)indazol-5-yl]acetate
CID 146613217
2-(4-cyano-6-cyclopropyl-3-fluoro-2-propan-2-ylphenyl)acetamide
CID 142522392
tert-butyl 2-[4-formyl-2,6-di(propan-2-yl)phenyl]acetate
CID 137443337
4-(4,4-dimethyl-2-oxopentyl)-2-fluoro-5-(2-methylpropyl)-3-propan-2-ylbenzonitrile
CID 162500440
2-[4-cyano-3-fluoro-6-(2-methylpropyl)-2-propan-2-ylphenyl]acetic acid
CID 151501744
[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl] cyanate
CID 164927383
N-[(carbamoylamino)-[2-[(2R)-1,2-dihydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide
CID 167358960
tert-butyl 3-fluoro-4-(methoxymethyl)-2,6-di(propan-2-yl)benzoate
CID 137443720

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetate;ethane;methanamine?
The IUPAC name of tert-butyl 2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetate;ethane;methanamine (CID 142522437) is tert-butyl 2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetate;ethane;methanamine.
What is the SMILES notation for tert-butyl 2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetate;ethane;methanamine?
The canonical SMILES for tert-butyl 2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetate;ethane;methanamine is CC.CC(C)c1cc(C#N)c(F)c(C(C)C)c1CC(=O)OC(C)(C)C.CN.
What is the InChIKey of tert-butyl 2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetate;ethane;methanamine?
The InChIKey is XYROCSZCOHNRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FNO2.C2H6.CH5N/c1-11(2)14-8-13(10-21)18(20)17(12(3)4)15(14)9-16(22)23-19(5,6)7;2*1-2/h8,11-12H,9H2,1-7H3;1-2H3;2H2,1H3.
What are the key properties of tert-butyl 2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetate;ethane;methanamine?
tert-butyl 2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetate;ethane;methanamine has a molecular weight of 380.55 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetate;ethane;methanamine is sourced from PubChem (CID 142522437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).