4-[1,1,1,3,3,3-hexafluoro-2-(3-nitro-4-prop-2-enoxyphenyl)propan-2-yl]-2-nitro-1-prop-2-enoxybenzene

C21H16F6N2O6 — CID 162372472

IUPAC4-[1,1,1,3,3,3-hexafluoro-2-(3-nitro-4-prop-2-enoxyphenyl)propan-2-yl]-2-nitro-1-prop-2-enoxybenzene
SMILESC=CCOc1ccc(C(c2ccc(OCC=C)c([N+](=O)[O-])c2)(C(F)(F)F)C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C21H16F6N2O6/c1-3-9-34-17-7-5-13(11-15(17)28(30)31)19(20(22,23)24,21(25,26)27)14-6-8-18(35-10-4-2)16(12-14)29(32)33/h3-8,11-12H,1-2,9-10H2
InChIKeyZAJFIEHJSOCWSD-UHFFFAOYSA-N
MW506.36 g/mol
LogP6.04
Rot. Bonds10

About 4-[1,1,1,3,3,3-hexafluoro-2-(3-nitro-4-prop-2-enoxyphenyl)propan-2-yl]-2-nitro-1-prop-2-enoxybenzene

4-[1,1,1,3,3,3-hexafluoro-2-(3-nitro-4-prop-2-enoxyphenyl)propan-2-yl]-2-nitro-1-prop-2-enoxybenzene (PubChem CID 162372472) has the molecular formula C21H16F6N2O6 and a molecular weight of 506.36 g/mol. Its IUPAC name is 4-[1,1,1,3,3,3-hexafluoro-2-(3-nitro-4-prop-2-enoxyphenyl)propan-2-yl]-2-nitro-1-prop-2-enoxybenzene.

Molecular Properties

Compound Name4-[1,1,1,3,3,3-hexafluoro-2-(3-nitro-4-prop-2-enoxyphenyl)propan-2-yl]-2-nitro-1-prop-2-enoxybenzene
PubChem CID162372472
Molecular FormulaC21H16F6N2O6
Molecular Weight506.36 g/mol
Exact Mass506.09
IUPAC Name4-[1,1,1,3,3,3-hexafluoro-2-(3-nitro-4-prop-2-enoxyphenyl)propan-2-yl]-2-nitro-1-prop-2-enoxybenzene
SMILESC=CCOc1ccc(C(c2ccc(OCC=C)c([N+](=O)[O-])c2)(C(F)(F)F)C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C21H16F6N2O6/c1-3-9-34-17-7-5-13(11-15(17)28(30)31)19(20(22,23)24,21(25,26)27)14-6-8-18(35-10-4-2)16(12-14)29(32)33/h3-8,11-12H,1-2,9-10H2
InChIKeyZAJFIEHJSOCWSD-UHFFFAOYSA-N
XLogP6.04
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.36
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-en-1-ol
CID 14835708
(Z)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-enoic acid
CID 82152605
1-nitro-2,4-bis(prop-2-enoxy)benzene
CID 46210791
2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]prop-2-en-1-amine
CID 103067417
N-[(3-nitro-4-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 60881068
2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanal
CID 10683913
2-fluoro-5-nitro-4-prop-2-enoxybenzenesulfonyl chloride
CID 82909970
3-[2-nitro-4-(trifluoromethyl)phenoxy]propanenitrile
CID 82000446
2-(3-nitro-4-prop-2-enoxyphenyl)butanoic acid
CID 21444174
2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]oxirane
CID 82007824
2-methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]propan-1-amine
CID 82000597
3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzaldehyde
CID 4770149

Frequently Asked Questions

What is the IUPAC name of 4-[1,1,1,3,3,3-hexafluoro-2-(3-nitro-4-prop-2-enoxyphenyl)propan-2-yl]-2-nitro-1-prop-2-enoxybenzene?
The IUPAC name of 4-[1,1,1,3,3,3-hexafluoro-2-(3-nitro-4-prop-2-enoxyphenyl)propan-2-yl]-2-nitro-1-prop-2-enoxybenzene (CID 162372472) is 4-[1,1,1,3,3,3-hexafluoro-2-(3-nitro-4-prop-2-enoxyphenyl)propan-2-yl]-2-nitro-1-prop-2-enoxybenzene.
What is the SMILES notation for 4-[1,1,1,3,3,3-hexafluoro-2-(3-nitro-4-prop-2-enoxyphenyl)propan-2-yl]-2-nitro-1-prop-2-enoxybenzene?
The canonical SMILES for 4-[1,1,1,3,3,3-hexafluoro-2-(3-nitro-4-prop-2-enoxyphenyl)propan-2-yl]-2-nitro-1-prop-2-enoxybenzene is C=CCOc1ccc(C(c2ccc(OCC=C)c([N+](=O)[O-])c2)(C(F)(F)F)C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 4-[1,1,1,3,3,3-hexafluoro-2-(3-nitro-4-prop-2-enoxyphenyl)propan-2-yl]-2-nitro-1-prop-2-enoxybenzene?
The InChIKey is ZAJFIEHJSOCWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N2O6/c1-3-9-34-17-7-5-13(11-15(17)28(30)31)19(20(22,23)24,21(25,26)27)14-6-8-18(35-10-4-2)16(12-14)29(32)33/h3-8,11-12H,1-2,9-10H2.
What are the key properties of 4-[1,1,1,3,3,3-hexafluoro-2-(3-nitro-4-prop-2-enoxyphenyl)propan-2-yl]-2-nitro-1-prop-2-enoxybenzene?
4-[1,1,1,3,3,3-hexafluoro-2-(3-nitro-4-prop-2-enoxyphenyl)propan-2-yl]-2-nitro-1-prop-2-enoxybenzene has a molecular weight of 506.36 g/mol, XLogP of 6.04, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1,1,3,3,3-hexafluoro-2-(3-nitro-4-prop-2-enoxyphenyl)propan-2-yl]-2-nitro-1-prop-2-enoxybenzene is sourced from PubChem (CID 162372472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).