1-nitro-4-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]benzene

C11H9F6NO2 — CID 139245825

IUPAC1-nitro-4-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]benzene
SMILESCC(Cc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H9F6NO2/c1-9(10(12,13)14,11(15,16)17)6-7-2-4-8(5-3-7)18(19)20/h2-5H,6H2,1H3
InChIKeyBBPVXHWERRPXTO-UHFFFAOYSA-N
MW301.19 g/mol
LogP4.27
Rot. Bonds3

About 1-nitro-4-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]benzene

1-nitro-4-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]benzene (PubChem CID 139245825) has the molecular formula C11H9F6NO2 and a molecular weight of 301.19 g/mol. Its IUPAC name is 1-nitro-4-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]benzene.

Molecular Properties

Compound Name1-nitro-4-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]benzene
PubChem CID139245825
Molecular FormulaC11H9F6NO2
Molecular Weight301.19 g/mol
Exact Mass301.05
IUPAC Name1-nitro-4-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]benzene
SMILESCC(Cc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H9F6NO2/c1-9(10(12,13)14,11(15,16)17)6-7-2-4-8(5-3-7)18(19)20/h2-5H,6H2,1H3
InChIKeyBBPVXHWERRPXTO-UHFFFAOYSA-N
XLogP4.27
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.19
LogP ≤ 54.27
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

2-methyl-1-(4-nitrophenyl)but-3-yn-2-ol
CID 23345638
1-(2,3-dibromo-2-methylbutyl)-4-nitrobenzene
CID 121221221
1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol
CID 58813053
2-[(4-nitrophenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
CID 22235017
azane;1-ethyl-4-nitrobenzene
CID 19043225
ethane;1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol
CID 145146727
tritert-butyl-[(4-nitrophenyl)methyl]phosphanium bromide
CID 25022002
2-amino-3,3,3-trifluoro-2-methyl-N-[2-(4-nitrophenyl)ethyl]propanamide
CID 79793079
2-cyclopropyl-2-methyl-3-(4-nitrophenyl)propanoic acid
CID 83154447
1-(1,1-difluoro-2-iodoethyl)-4-nitrobenzene
CID 15076537
1,1-dibromo-2-(4-nitrophenyl)ethanesulfinic acid
CID 66789486
2,2-dimethyl-N-[(4-nitrophenyl)methyl]propan-1-amine
CID 61167196

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]benzene?
The IUPAC name of 1-nitro-4-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]benzene (CID 139245825) is 1-nitro-4-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]benzene.
What is the SMILES notation for 1-nitro-4-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]benzene?
The canonical SMILES for 1-nitro-4-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]benzene is CC(Cc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-nitro-4-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]benzene?
The InChIKey is BBPVXHWERRPXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F6NO2/c1-9(10(12,13)14,11(15,16)17)6-7-2-4-8(5-3-7)18(19)20/h2-5H,6H2,1H3.
What are the key properties of 1-nitro-4-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]benzene?
1-nitro-4-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]benzene has a molecular weight of 301.19 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]benzene is sourced from PubChem (CID 139245825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).