1,1,4,4-tetramethyl-6-nitro-7-(trifluoromethyl)-2,3-dihydronaphthalene

C15H18F3NO2 — CID 11141139

IUPAC1,1,4,4-tetramethyl-6-nitro-7-(trifluoromethyl)-2,3-dihydronaphthalene
SMILESCC1(C)CCC(C)(C)c2cc(C(F)(F)F)c([N+](=O)[O-])cc21
InChIInChI=1S/C15H18F3NO2/c1-13(2)5-6-14(3,4)10-8-12(19(20)21)11(7-9(10)13)15(16,17)18/h7-8H,5-6H2,1-4H3
InChIKeyMXOSQPWRENUGHY-UHFFFAOYSA-N
MW301.31 g/mol
LogP4.96
Rot. Bonds1

About 1,1,4,4-tetramethyl-6-nitro-7-(trifluoromethyl)-2,3-dihydronaphthalene

1,1,4,4-tetramethyl-6-nitro-7-(trifluoromethyl)-2,3-dihydronaphthalene (PubChem CID 11141139) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is 1,1,4,4-tetramethyl-6-nitro-7-(trifluoromethyl)-2,3-dihydronaphthalene.

Molecular Properties

Compound Name1,1,4,4-tetramethyl-6-nitro-7-(trifluoromethyl)-2,3-dihydronaphthalene
PubChem CID11141139
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name1,1,4,4-tetramethyl-6-nitro-7-(trifluoromethyl)-2,3-dihydronaphthalene
SMILESCC1(C)CCC(C)(C)c2cc(C(F)(F)F)c([N+](=O)[O-])cc21
InChIInChI=1S/C15H18F3NO2/c1-13(2)5-6-14(3,4)10-8-12(19(20)21)11(7-9(10)13)15(16,17)18/h7-8H,5-6H2,1-4H3
InChIKeyMXOSQPWRENUGHY-UHFFFAOYSA-N
XLogP4.96
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-2-methyl-4-nitro-5-(trifluoromethyl)benzene
CID 134615299
4-nitro-2,5-bis(trifluoromethyl)aniline
CID 121234795
6-fluoro-9,9-dimethyl-3-nitro-2-(trifluoromethyl)thioxanthene 10,10-dioxide
CID 69164826
2-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-1,3-dioxolane
CID 11536412
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
5-nitro-6-(trifluoromethyl)-1,3-dihydroindol-2-one
CID 154202750
1-bromo-2-methoxy-4-nitro-5-(trifluoromethyl)benzene
CID 171000191
1-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]ethanone
CID 171002976
3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-amine;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene;1,1,4,4,6-pentamethyl-7-nitro-2,3-dihydronaphthalene
CID 158771702
4-ethyl-2-nitro-1-(trifluoromethyl)benzene
CID 70585415
2-fluoro-5-nitro-4-(trifluoromethyl)benzaldehyde
CID 171015249
1,1,4,4-tetramethyl-6-(2-nitrophenoxy)-2,3-dihydronaphthalene
CID 10616047

Frequently Asked Questions

What is the IUPAC name of 1,1,4,4-tetramethyl-6-nitro-7-(trifluoromethyl)-2,3-dihydronaphthalene?
The IUPAC name of 1,1,4,4-tetramethyl-6-nitro-7-(trifluoromethyl)-2,3-dihydronaphthalene (CID 11141139) is 1,1,4,4-tetramethyl-6-nitro-7-(trifluoromethyl)-2,3-dihydronaphthalene.
What is the SMILES notation for 1,1,4,4-tetramethyl-6-nitro-7-(trifluoromethyl)-2,3-dihydronaphthalene?
The canonical SMILES for 1,1,4,4-tetramethyl-6-nitro-7-(trifluoromethyl)-2,3-dihydronaphthalene is CC1(C)CCC(C)(C)c2cc(C(F)(F)F)c([N+](=O)[O-])cc21.
What is the InChIKey of 1,1,4,4-tetramethyl-6-nitro-7-(trifluoromethyl)-2,3-dihydronaphthalene?
The InChIKey is MXOSQPWRENUGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-13(2)5-6-14(3,4)10-8-12(19(20)21)11(7-9(10)13)15(16,17)18/h7-8H,5-6H2,1-4H3.
What are the key properties of 1,1,4,4-tetramethyl-6-nitro-7-(trifluoromethyl)-2,3-dihydronaphthalene?
1,1,4,4-tetramethyl-6-nitro-7-(trifluoromethyl)-2,3-dihydronaphthalene has a molecular weight of 301.31 g/mol, XLogP of 4.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4,4-tetramethyl-6-nitro-7-(trifluoromethyl)-2,3-dihydronaphthalene is sourced from PubChem (CID 11141139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).