4-[(1R,3R)-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]cyclobutyl]oxy-2-methyl-1-nitrobenzene

C20H20F3NO3 — CID 167468194

IUPAC4-[(1R,3R)-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]cyclobutyl]oxy-2-methyl-1-nitrobenzene
SMILESCc1cc(O[C@@H]2C[C@H](c3ccc(C(F)(F)F)cc3)C2(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H20F3NO3/c1-12-10-15(8-9-17(12)24(25)26)27-18-11-16(19(18,2)3)13-4-6-14(7-5-13)20(21,22)23/h4-10,16,18H,11H2,1-3H3/t16-,18-/m1/s1
InChIKeyYDOPHLZUGPNHBI-SJLPKXTDSA-N
MW379.38 g/mol
LogP5.88
Rot. Bonds4

About 4-[(1R,3R)-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]cyclobutyl]oxy-2-methyl-1-nitrobenzene

4-[(1R,3R)-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]cyclobutyl]oxy-2-methyl-1-nitrobenzene (PubChem CID 167468194) has the molecular formula C20H20F3NO3 and a molecular weight of 379.38 g/mol. Its IUPAC name is 4-[(1R,3R)-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]cyclobutyl]oxy-2-methyl-1-nitrobenzene.

Molecular Properties

Compound Name4-[(1R,3R)-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]cyclobutyl]oxy-2-methyl-1-nitrobenzene
PubChem CID167468194
Molecular FormulaC20H20F3NO3
Molecular Weight379.38 g/mol
Exact Mass379.14
IUPAC Name4-[(1R,3R)-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]cyclobutyl]oxy-2-methyl-1-nitrobenzene
SMILESCc1cc(O[C@@H]2C[C@H](c3ccc(C(F)(F)F)cc3)C2(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H20F3NO3/c1-12-10-15(8-9-17(12)24(25)26)27-18-11-16(19(18,2)3)13-4-6-14(7-5-13)20(21,22)23/h4-10,16,18H,11H2,1-3H3/t16-,18-/m1/s1
InChIKeyYDOPHLZUGPNHBI-SJLPKXTDSA-N
XLogP5.88
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.38
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3-(3-methyl-4-nitrophenoxy)spiro[3.4]octan-1-ol
CID 66368711
4-(3-bromocyclobutyl)oxy-2-methyl-1-nitrobenzene
CID 66343559
(1R,5S)-8-methyl-3-(3-methyl-4-nitrophenoxy)-8-azabicyclo[3.2.1]octane
CID 68939464
2-methyl-1-nitro-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzene
CID 71378325
ethane;4-methoxy-2-methyl-1-nitrobenzene
CID 142240098
2-methyl-4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidine
CID 91197693
4-(3-methyl-4-nitrophenoxy)pyrrolidin-3-ol
CID 63703701
ethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene
CID 142902784
(3-methyl-4-nitrophenyl)-phenylmethanone;[4-(trifluoromethyl)phenyl]methylcarbamic acid
CID 174481401
1,2-dimethyl-4-[4-(3-methyl-4-nitrophenyl)cyclohexyl]benzene
CID 122632001
[1-[3,5-bis(trifluoromethyl)phenyl]-2,2,2-trifluoro-1-(3-methyl-4-nitrophenyl)ethyl] methanesulfonate
CID 59229507
N-ethyl-2-methoxy-3-(3-methyl-4-nitrophenoxy)cyclobutan-1-amine
CID 104674218

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3R)-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]cyclobutyl]oxy-2-methyl-1-nitrobenzene?
The IUPAC name of 4-[(1R,3R)-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]cyclobutyl]oxy-2-methyl-1-nitrobenzene (CID 167468194) is 4-[(1R,3R)-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]cyclobutyl]oxy-2-methyl-1-nitrobenzene.
What is the SMILES notation for 4-[(1R,3R)-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]cyclobutyl]oxy-2-methyl-1-nitrobenzene?
The canonical SMILES for 4-[(1R,3R)-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]cyclobutyl]oxy-2-methyl-1-nitrobenzene is Cc1cc(O[C@@H]2C[C@H](c3ccc(C(F)(F)F)cc3)C2(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of 4-[(1R,3R)-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]cyclobutyl]oxy-2-methyl-1-nitrobenzene?
The InChIKey is YDOPHLZUGPNHBI-SJLPKXTDSA-N. The full InChI is InChI=1S/C20H20F3NO3/c1-12-10-15(8-9-17(12)24(25)26)27-18-11-16(19(18,2)3)13-4-6-14(7-5-13)20(21,22)23/h4-10,16,18H,11H2,1-3H3/t16-,18-/m1/s1.
What are the key properties of 4-[(1R,3R)-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]cyclobutyl]oxy-2-methyl-1-nitrobenzene?
4-[(1R,3R)-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]cyclobutyl]oxy-2-methyl-1-nitrobenzene has a molecular weight of 379.38 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,3R)-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]cyclobutyl]oxy-2-methyl-1-nitrobenzene is sourced from PubChem (CID 167468194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).