1-(1-nitrobutan-2-yl)-4-(trifluoromethoxy)benzene

C11H12F3NO3 — CID 12064951

IUPAC1-(1-nitrobutan-2-yl)-4-(trifluoromethoxy)benzene
SMILESCCC(C[N+](=O)[O-])c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H12F3NO3/c1-2-8(7-15(16)17)9-3-5-10(6-4-9)18-11(12,13)14/h3-6,8H,2,7H2,1H3
InChIKeyFGCORTJLHJITQJ-UHFFFAOYSA-N
MW263.21 g/mol
LogP3.36
Rot. Bonds5

About 1-(1-nitrobutan-2-yl)-4-(trifluoromethoxy)benzene

1-(1-nitrobutan-2-yl)-4-(trifluoromethoxy)benzene (PubChem CID 12064951) has the molecular formula C11H12F3NO3 and a molecular weight of 263.21 g/mol. Its IUPAC name is 1-(1-nitrobutan-2-yl)-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-(1-nitrobutan-2-yl)-4-(trifluoromethoxy)benzene
PubChem CID12064951
Molecular FormulaC11H12F3NO3
Molecular Weight263.21 g/mol
Exact Mass263.08
IUPAC Name1-(1-nitrobutan-2-yl)-4-(trifluoromethoxy)benzene
SMILESCCC(C[N+](=O)[O-])c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H12F3NO3/c1-2-8(7-15(16)17)9-3-5-10(6-4-9)18-11(12,13)14/h3-6,8H,2,7H2,1H3
InChIKeyFGCORTJLHJITQJ-UHFFFAOYSA-N
XLogP3.36
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 53.36
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

[(1R)-1-[4-(trifluoromethoxy)phenyl]propyl]azanide
CID 162105991
1-(1-bromopropyl)-4-(trifluoromethoxy)benzene
CID 53466431
N-[1-[4-(trifluoromethoxy)phenyl]ethyl]butan-2-amine
CID 43190319
(1R)-N-methyl-1-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 141191403
N-ethyl-1-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 114980102
(R)-(4-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171239826
butan-2-yloxy-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]phosphinic acid
CID 88750216
(R)-(3-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171245523
N-ethyl-1-[4-(trifluoromethoxy)phenyl]ethanamine
CID 24697408
ethyl (2S)-2-amino-2-[4-(trifluoromethoxy)phenyl]acetate
CID 93320084
(R)-(4-fluoro-3-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171248706
(1R)-1-[4-(trifluoromethoxy)phenyl]ethanethiol
CID 28974994

Frequently Asked Questions

What is the IUPAC name of 1-(1-nitrobutan-2-yl)-4-(trifluoromethoxy)benzene?
The IUPAC name of 1-(1-nitrobutan-2-yl)-4-(trifluoromethoxy)benzene (CID 12064951) is 1-(1-nitrobutan-2-yl)-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-(1-nitrobutan-2-yl)-4-(trifluoromethoxy)benzene?
The canonical SMILES for 1-(1-nitrobutan-2-yl)-4-(trifluoromethoxy)benzene is CCC(C[N+](=O)[O-])c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-(1-nitrobutan-2-yl)-4-(trifluoromethoxy)benzene?
The InChIKey is FGCORTJLHJITQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO3/c1-2-8(7-15(16)17)9-3-5-10(6-4-9)18-11(12,13)14/h3-6,8H,2,7H2,1H3.
What are the key properties of 1-(1-nitrobutan-2-yl)-4-(trifluoromethoxy)benzene?
1-(1-nitrobutan-2-yl)-4-(trifluoromethoxy)benzene has a molecular weight of 263.21 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-nitrobutan-2-yl)-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 12064951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).