butylbenzene;1-[4-[5-(1,1-difluoroethyl)-2-[C-methyl-N-(2-methylphenyl)carbonimidoyl]phenyl]-3-prop-1-en-2-ylphenyl]ethenamine;ethane

C40H48F2N2 — CID 142531584

IUPACbutylbenzene;1-[4-[5-(1,1-difluoroethyl)-2-[C-methyl-N-(2-methylphenyl)carbonimidoyl]phenyl]-3-prop-1-en-2-ylphenyl]ethenamine;ethane
SMILESC=C(N)c1ccc(-c2cc(C(C)(F)F)ccc2/C(C)=N/c2ccccc2C)c(C(=C)C)c1.CC.CCCCc1ccccc1
InChIInChI=1S/C28H28F2N2.C10H14.C2H6/c1-17(2)25-15-21(19(4)31)11-13-24(25)26-16-22(28(6,29)30)12-14-23(26)20(5)32-27-10-8-7-9-18(27)3;1-2-3-7-10-8-5-4-6-9-10;1-2/h7-16H,1,4,31H2,2-3,5-6H3;4-6,8-9H,2-3,7H2,1H3;1-2H3/b32-20+;;
InChIKeyGOAUYJICSPRJKW-FHRFEZIFSA-N
MW594.83 g/mol
LogP11.93
Rot. Bonds9

About butylbenzene;1-[4-[5-(1,1-difluoroethyl)-2-[C-methyl-N-(2-methylphenyl)carbonimidoyl]phenyl]-3-prop-1-en-2-ylphenyl]ethenamine;ethane

butylbenzene;1-[4-[5-(1,1-difluoroethyl)-2-[C-methyl-N-(2-methylphenyl)carbonimidoyl]phenyl]-3-prop-1-en-2-ylphenyl]ethenamine;ethane (PubChem CID 142531584) has the molecular formula C40H48F2N2 and a molecular weight of 594.83 g/mol. Its IUPAC name is butylbenzene;1-[4-[5-(1,1-difluoroethyl)-2-[C-methyl-N-(2-methylphenyl)carbonimidoyl]phenyl]-3-prop-1-en-2-ylphenyl]ethenamine;ethane.

Molecular Properties

Compound Namebutylbenzene;1-[4-[5-(1,1-difluoroethyl)-2-[C-methyl-N-(2-methylphenyl)carbonimidoyl]phenyl]-3-prop-1-en-2-ylphenyl]ethenamine;ethane
PubChem CID142531584
Molecular FormulaC40H48F2N2
Molecular Weight594.83 g/mol
Exact Mass594.38
IUPAC Namebutylbenzene;1-[4-[5-(1,1-difluoroethyl)-2-[C-methyl-N-(2-methylphenyl)carbonimidoyl]phenyl]-3-prop-1-en-2-ylphenyl]ethenamine;ethane
SMILESC=C(N)c1ccc(-c2cc(C(C)(F)F)ccc2/C(C)=N/c2ccccc2C)c(C(=C)C)c1.CC.CCCCc1ccccc1
InChIInChI=1S/C28H28F2N2.C10H14.C2H6/c1-17(2)25-15-21(19(4)31)11-13-24(25)26-16-22(28(6,29)30)12-14-23(26)20(5)32-27-10-8-7-9-18(27)3;1-2-3-7-10-8-5-4-6-9-10;1-2/h7-16H,1,4,31H2,2-3,5-6H3;4-6,8-9H,2-3,7H2,1H3;1-2H3/b32-20+;;
InChIKeyGOAUYJICSPRJKW-FHRFEZIFSA-N
XLogP11.93
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.83
LogP ≤ 511.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

butylbenzene;N-(2-methylphenyl)-1-(4-methylphenyl)ethanimine
CID 143802806
1-(3,4-dimethylphenyl)-N-(2-methylphenyl)-2-phenylethanimine
CID 156568627
butylbenzene;hydroxylamine
CID 175142403
1-[4-(4-butylphenyl)phenyl]ethenamine
CID 166698710
2-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-4-[4-[3-methyloct-1-en-2-yl(propyl)amino]butyl]phenol
CID 143815956
butylbenzene;ethyl carbamate
CID 175305774
ethane;N-(2-methylphenyl)butan-2-imine
CID 142132579
N-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]butan-1-imine
CID 135280715
butylbenzene;carbonic acid
CID 158278492
butylbenzene;propylbenzene
CID 142022125
1-[2-[2-methyl-4-(4-phenanthren-9-ylphenyl)phenyl]phenyl]-N-(2-methylphenyl)ethanimine
CID 89063944
4-tert-butyl-N'-(2-ethylphenyl)benzenecarboximidamide
CID 121403211

Frequently Asked Questions

What is the IUPAC name of butylbenzene;1-[4-[5-(1,1-difluoroethyl)-2-[C-methyl-N-(2-methylphenyl)carbonimidoyl]phenyl]-3-prop-1-en-2-ylphenyl]ethenamine;ethane?
The IUPAC name of butylbenzene;1-[4-[5-(1,1-difluoroethyl)-2-[C-methyl-N-(2-methylphenyl)carbonimidoyl]phenyl]-3-prop-1-en-2-ylphenyl]ethenamine;ethane (CID 142531584) is butylbenzene;1-[4-[5-(1,1-difluoroethyl)-2-[C-methyl-N-(2-methylphenyl)carbonimidoyl]phenyl]-3-prop-1-en-2-ylphenyl]ethenamine;ethane.
What is the SMILES notation for butylbenzene;1-[4-[5-(1,1-difluoroethyl)-2-[C-methyl-N-(2-methylphenyl)carbonimidoyl]phenyl]-3-prop-1-en-2-ylphenyl]ethenamine;ethane?
The canonical SMILES for butylbenzene;1-[4-[5-(1,1-difluoroethyl)-2-[C-methyl-N-(2-methylphenyl)carbonimidoyl]phenyl]-3-prop-1-en-2-ylphenyl]ethenamine;ethane is C=C(N)c1ccc(-c2cc(C(C)(F)F)ccc2/C(C)=N/c2ccccc2C)c(C(=C)C)c1.CC.CCCCc1ccccc1.
What is the InChIKey of butylbenzene;1-[4-[5-(1,1-difluoroethyl)-2-[C-methyl-N-(2-methylphenyl)carbonimidoyl]phenyl]-3-prop-1-en-2-ylphenyl]ethenamine;ethane?
The InChIKey is GOAUYJICSPRJKW-FHRFEZIFSA-N. The full InChI is InChI=1S/C28H28F2N2.C10H14.C2H6/c1-17(2)25-15-21(19(4)31)11-13-24(25)26-16-22(28(6,29)30)12-14-23(26)20(5)32-27-10-8-7-9-18(27)3;1-2-3-7-10-8-5-4-6-9-10;1-2/h7-16H,1,4,31H2,2-3,5-6H3;4-6,8-9H,2-3,7H2,1H3;1-2H3/b32-20+;;.
What are the key properties of butylbenzene;1-[4-[5-(1,1-difluoroethyl)-2-[C-methyl-N-(2-methylphenyl)carbonimidoyl]phenyl]-3-prop-1-en-2-ylphenyl]ethenamine;ethane?
butylbenzene;1-[4-[5-(1,1-difluoroethyl)-2-[C-methyl-N-(2-methylphenyl)carbonimidoyl]phenyl]-3-prop-1-en-2-ylphenyl]ethenamine;ethane has a molecular weight of 594.83 g/mol, XLogP of 11.93, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butylbenzene;1-[4-[5-(1,1-difluoroethyl)-2-[C-methyl-N-(2-methylphenyl)carbonimidoyl]phenyl]-3-prop-1-en-2-ylphenyl]ethenamine;ethane is sourced from PubChem (CID 142531584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).