ethane;N'-[(3-ethylphenyl)methyl]-N'-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-N,N-dimethylethane-1,2-diamine;2-methylpropane

C27H42F4N2 — CID 143169679

IUPACethane;N'-[(3-ethylphenyl)methyl]-N'-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-N,N-dimethylethane-1,2-diamine;2-methylpropane
SMILESCC.CC(C)C.CCc1cccc(CN(CCN(C)C)Cc2c(F)cccc2C(F)(F)F)c1
InChIInChI=1S/C21H26F4N2.C4H10.C2H6/c1-4-16-7-5-8-17(13-16)14-27(12-11-26(2)3)15-18-19(21(23,24)25)9-6-10-20(18)22;1-4(2)3;1-2/h5-10,13H,4,11-12,14-15H2,1-3H3;4H,1-3H3;1-2H3
InChIKeyGWHMWWQVXOSQGL-UHFFFAOYSA-N
MW470.64 g/mol
LogP7.66
Rot. Bonds8

About ethane;N'-[(3-ethylphenyl)methyl]-N'-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-N,N-dimethylethane-1,2-diamine;2-methylpropane

ethane;N'-[(3-ethylphenyl)methyl]-N'-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-N,N-dimethylethane-1,2-diamine;2-methylpropane (PubChem CID 143169679) has the molecular formula C27H42F4N2 and a molecular weight of 470.64 g/mol. Its IUPAC name is ethane;N'-[(3-ethylphenyl)methyl]-N'-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-N,N-dimethylethane-1,2-diamine;2-methylpropane.

Molecular Properties

Compound Nameethane;N'-[(3-ethylphenyl)methyl]-N'-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-N,N-dimethylethane-1,2-diamine;2-methylpropane
PubChem CID143169679
Molecular FormulaC27H42F4N2
Molecular Weight470.64 g/mol
Exact Mass470.33
IUPAC Nameethane;N'-[(3-ethylphenyl)methyl]-N'-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-N,N-dimethylethane-1,2-diamine;2-methylpropane
SMILESCC.CC(C)C.CCc1cccc(CN(CCN(C)C)Cc2c(F)cccc2C(F)(F)F)c1
InChIInChI=1S/C21H26F4N2.C4H10.C2H6/c1-4-16-7-5-8-17(13-16)14-27(12-11-26(2)3)15-18-19(21(23,24)25)9-6-10-20(18)22;1-4(2)3;1-2/h5-10,13H,4,11-12,14-15H2,1-3H3;4H,1-3H3;1-2H3
InChIKeyGWHMWWQVXOSQGL-UHFFFAOYSA-N
XLogP7.66
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.64
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;N'-[(3-ethylphenyl)methyl]-N'-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-N,N-dimethylethane-1,2-diamine;2-methylpropane?
The IUPAC name of ethane;N'-[(3-ethylphenyl)methyl]-N'-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-N,N-dimethylethane-1,2-diamine;2-methylpropane (CID 143169679) is ethane;N'-[(3-ethylphenyl)methyl]-N'-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-N,N-dimethylethane-1,2-diamine;2-methylpropane.
What is the SMILES notation for ethane;N'-[(3-ethylphenyl)methyl]-N'-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-N,N-dimethylethane-1,2-diamine;2-methylpropane?
The canonical SMILES for ethane;N'-[(3-ethylphenyl)methyl]-N'-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-N,N-dimethylethane-1,2-diamine;2-methylpropane is CC.CC(C)C.CCc1cccc(CN(CCN(C)C)Cc2c(F)cccc2C(F)(F)F)c1.
What is the InChIKey of ethane;N'-[(3-ethylphenyl)methyl]-N'-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-N,N-dimethylethane-1,2-diamine;2-methylpropane?
The InChIKey is GWHMWWQVXOSQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F4N2.C4H10.C2H6/c1-4-16-7-5-8-17(13-16)14-27(12-11-26(2)3)15-18-19(21(23,24)25)9-6-10-20(18)22;1-4(2)3;1-2/h5-10,13H,4,11-12,14-15H2,1-3H3;4H,1-3H3;1-2H3.
What are the key properties of ethane;N'-[(3-ethylphenyl)methyl]-N'-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-N,N-dimethylethane-1,2-diamine;2-methylpropane?
ethane;N'-[(3-ethylphenyl)methyl]-N'-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-N,N-dimethylethane-1,2-diamine;2-methylpropane has a molecular weight of 470.64 g/mol, XLogP of 7.66, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N'-[(3-ethylphenyl)methyl]-N'-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-N,N-dimethylethane-1,2-diamine;2-methylpropane is sourced from PubChem (CID 143169679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).