1-butyl-4-(2-fluoropropan-2-yl)benzene;ethane;methanol;1-[2-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethenamine

C32H48F4N4O2 — CID 145378436

IUPAC1-butyl-4-(2-fluoropropan-2-yl)benzene;ethane;methanol;1-[2-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethenamine
SMILESC=C(N)N1CCCC1C1N=C(c2ccc(C)c(C(F)(F)F)c2)NO1.CC.CCCCc1ccc(C(C)(C)F)cc1.CO
InChIInChI=1S/C16H19F3N4O.C13H19F.C2H6.CH4O/c1-9-5-6-11(8-12(9)16(17,18)19)14-21-15(24-22-14)13-4-3-7-23(13)10(2)20;1-4-5-6-11-7-9-12(10-8-11)13(2,3)14;2*1-2/h5-6,8,13,15H,2-4,7,20H2,1H3,(H,21,22);7-10H,4-6H2,1-3H3;1-2H3;2H,1H3
InChIKeyBNYFEJJAADQWOZ-UHFFFAOYSA-N
MW596.75 g/mol
LogP7.38
Rot. Bonds7

About 1-butyl-4-(2-fluoropropan-2-yl)benzene;ethane;methanol;1-[2-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethenamine

1-butyl-4-(2-fluoropropan-2-yl)benzene;ethane;methanol;1-[2-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethenamine (PubChem CID 145378436) has the molecular formula C32H48F4N4O2 and a molecular weight of 596.75 g/mol. Its IUPAC name is 1-butyl-4-(2-fluoropropan-2-yl)benzene;ethane;methanol;1-[2-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethenamine.

Molecular Properties

Compound Name1-butyl-4-(2-fluoropropan-2-yl)benzene;ethane;methanol;1-[2-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethenamine
PubChem CID145378436
Molecular FormulaC32H48F4N4O2
Molecular Weight596.75 g/mol
Exact Mass596.37
IUPAC Name1-butyl-4-(2-fluoropropan-2-yl)benzene;ethane;methanol;1-[2-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethenamine
SMILESC=C(N)N1CCCC1C1N=C(c2ccc(C)c(C(F)(F)F)c2)NO1.CC.CCCCc1ccc(C(C)(C)F)cc1.CO
InChIInChI=1S/C16H19F3N4O.C13H19F.C2H6.CH4O/c1-9-5-6-11(8-12(9)16(17,18)19)14-21-15(24-22-14)13-4-3-7-23(13)10(2)20;1-4-5-6-11-7-9-12(10-8-11)13(2,3)14;2*1-2/h5-6,8,13,15H,2-4,7,20H2,1H3,(H,21,22);7-10H,4-6H2,1-3H3;1-2H3;2H,1H3
InChIKeyBNYFEJJAADQWOZ-UHFFFAOYSA-N
XLogP7.38
TPSA83.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.75
LogP ≤ 57.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-(2-fluoropropan-2-yl)benzene;ethane;methanol;1-[2-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethenamine?
The IUPAC name of 1-butyl-4-(2-fluoropropan-2-yl)benzene;ethane;methanol;1-[2-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethenamine (CID 145378436) is 1-butyl-4-(2-fluoropropan-2-yl)benzene;ethane;methanol;1-[2-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethenamine.
What is the SMILES notation for 1-butyl-4-(2-fluoropropan-2-yl)benzene;ethane;methanol;1-[2-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethenamine?
The canonical SMILES for 1-butyl-4-(2-fluoropropan-2-yl)benzene;ethane;methanol;1-[2-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethenamine is C=C(N)N1CCCC1C1N=C(c2ccc(C)c(C(F)(F)F)c2)NO1.CC.CCCCc1ccc(C(C)(C)F)cc1.CO.
What is the InChIKey of 1-butyl-4-(2-fluoropropan-2-yl)benzene;ethane;methanol;1-[2-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethenamine?
The InChIKey is BNYFEJJAADQWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O.C13H19F.C2H6.CH4O/c1-9-5-6-11(8-12(9)16(17,18)19)14-21-15(24-22-14)13-4-3-7-23(13)10(2)20;1-4-5-6-11-7-9-12(10-8-11)13(2,3)14;2*1-2/h5-6,8,13,15H,2-4,7,20H2,1H3,(H,21,22);7-10H,4-6H2,1-3H3;1-2H3;2H,1H3.
What are the key properties of 1-butyl-4-(2-fluoropropan-2-yl)benzene;ethane;methanol;1-[2-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethenamine?
1-butyl-4-(2-fluoropropan-2-yl)benzene;ethane;methanol;1-[2-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethenamine has a molecular weight of 596.75 g/mol, XLogP of 7.38, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-(2-fluoropropan-2-yl)benzene;ethane;methanol;1-[2-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethenamine is sourced from PubChem (CID 145378436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).