1,2,4-trifluoro-3,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-nitrobenzene

C12F17NO2 — CID 138396400

IUPAC1,2,4-trifluoro-3,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-nitrobenzene
SMILESO=[N+]([O-])c1c(F)c(F)c(C(F)(C(F)(F)F)C(F)(F)F)c(F)c1C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12F17NO2/c13-3-1(7(16,9(18,19)20)10(21,22)23)4(14)5(15)6(30(31)32)2(3)8(17,11(24,25)26)12(27,28)29
InChIKeyPVICYOGEJBAIKN-UHFFFAOYSA-N
MW513.10 g/mol
LogP6.59
Rot. Bonds3

About 1,2,4-trifluoro-3,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-nitrobenzene

1,2,4-trifluoro-3,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-nitrobenzene (PubChem CID 138396400) has the molecular formula C12F17NO2 and a molecular weight of 513.10 g/mol. Its IUPAC name is 1,2,4-trifluoro-3,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-nitrobenzene.

Molecular Properties

Compound Name1,2,4-trifluoro-3,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-nitrobenzene
PubChem CID138396400
Molecular FormulaC12F17NO2
Molecular Weight513.10 g/mol
Exact Mass512.97
IUPAC Name1,2,4-trifluoro-3,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-nitrobenzene
SMILESO=[N+]([O-])c1c(F)c(F)c(C(F)(C(F)(F)F)C(F)(F)F)c(F)c1C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12F17NO2/c13-3-1(7(16,9(18,19)20)10(21,22)23)4(14)5(15)6(30(31)32)2(3)8(17,11(24,25)26)12(27,28)29
InChIKeyPVICYOGEJBAIKN-UHFFFAOYSA-N
XLogP6.59
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.10
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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

1-tert-butyl-2,3,5-trifluoro-6-methyl-4-nitrobenzene
CID 167696751
1,4-difluoro-2-nitro-3-(trifluoromethyl)benzene
CID 164597128
1,2,4,5-tetrafluoro-3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)octyl]-6-nitrobenzene
CID 101047023
1,2,4,5-tetrachloro-3-nitro-6-(trifluoromethyl)benzene
CID 20542160
1,2,4,5-tetrafluoro-3-iodo-6-nitrobenzene
CID 23234800
1-chloro-2,3,4,5-tetrafluoro-6-nitrobenzene
CID 23234795
2,6-dibromo-3,5-difluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyridine
CID 11123076
2,3,5,6-tetrafluoro-4-nitro-N-(2,3,5,6-tetrafluoro-4-nitrophenyl)aniline
CID 10927558
2,4-dibromo-1,5-difluoro-3-nitrobenzene
CID 56973647
2-bromo-1,4-difluoro-3-nitrobenzene
CID 118807842
2,4-dichloro-1,5-difluoro-3-nitrobenzene
CID 10911296
1-fluoro-4-iodo-3-nitro-2-(trifluoromethyl)benzene
CID 171013038

Frequently Asked Questions

What is the IUPAC name of 1,2,4-trifluoro-3,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-nitrobenzene?
The IUPAC name of 1,2,4-trifluoro-3,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-nitrobenzene (CID 138396400) is 1,2,4-trifluoro-3,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-nitrobenzene.
What is the SMILES notation for 1,2,4-trifluoro-3,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-nitrobenzene?
The canonical SMILES for 1,2,4-trifluoro-3,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-nitrobenzene is O=[N+]([O-])c1c(F)c(F)c(C(F)(C(F)(F)F)C(F)(F)F)c(F)c1C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,2,4-trifluoro-3,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-nitrobenzene?
The InChIKey is PVICYOGEJBAIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12F17NO2/c13-3-1(7(16,9(18,19)20)10(21,22)23)4(14)5(15)6(30(31)32)2(3)8(17,11(24,25)26)12(27,28)29.
What are the key properties of 1,2,4-trifluoro-3,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-nitrobenzene?
1,2,4-trifluoro-3,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-nitrobenzene has a molecular weight of 513.10 g/mol, XLogP of 6.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trifluoro-3,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-nitrobenzene is sourced from PubChem (CID 138396400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).