[6-amino-3-nitro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone

C14H11F3N2O3 — CID 154283544

IUPAC[6-amino-3-nitro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone
SMILESNC1(C(F)(F)F)C=CC([N+](=O)[O-])=CC1C(=O)c1ccccc1
InChIInChI=1S/C14H11F3N2O3/c15-14(16,17)13(18)7-6-10(19(21)22)8-11(13)12(20)9-4-2-1-3-5-9/h1-8,11H,18H2
InChIKeyXODUOEGWKSDVSF-UHFFFAOYSA-N
MW312.25 g/mol
LogP2.48
Rot. Bonds3

About [6-amino-3-nitro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone

[6-amino-3-nitro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone (PubChem CID 154283544) has the molecular formula C14H11F3N2O3 and a molecular weight of 312.25 g/mol. Its IUPAC name is [6-amino-3-nitro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[6-amino-3-nitro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone
PubChem CID154283544
Molecular FormulaC14H11F3N2O3
Molecular Weight312.25 g/mol
Exact Mass312.07
IUPAC Name[6-amino-3-nitro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone
SMILESNC1(C(F)(F)F)C=CC([N+](=O)[O-])=CC1C(=O)c1ccccc1
InChIInChI=1S/C14H11F3N2O3/c15-14(16,17)13(18)7-6-10(19(21)22)8-11(13)12(20)9-4-2-1-3-5-9/h1-8,11H,18H2
InChIKeyXODUOEGWKSDVSF-UHFFFAOYSA-N
XLogP2.48
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2,3-Dimethyl-3-nitro-1-phenylbutan-1-one
CID 12714422
2,2-Dinitrobenzophenone
CID 21683914
(4,4-Difluoro-3,3-dinitrocyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 56985650
(6-Amino-6-fluoro-3-nitrocyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 57366133
[6-Amino-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone
CID 67743822
(4-Fluoro-4-nitrocyclohexa-2,5-dien-1-yl)-phenylmethanone
CID 69807744
(6-Amino-4,6-difluoro-3-nitrocyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 70406629
(1-Amino-6-nitrocyclohexa-2,4-dien-1-yl)-(2,6-difluorophenyl)methanone
CID 87799678
4-Nitro-6-[3-[3-nitro-6-oxo-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-(trifluoromethyl)phenyl]-2-(trifluoromethyl)cyclohexa-2,4-dien-1-one
CID 88504622
[1,6-Diamino-5-nitro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone
CID 152747971
1-(2-Fluorophenyl)-3-methyl-3-nitrobutan-1-one
CID 163213492
1-[3,5-Bis(trifluoromethyl)phenyl]-3-methyl-3-nitrobutan-1-one
CID 163213495

Frequently Asked Questions

What is the IUPAC name of [6-amino-3-nitro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone?
The IUPAC name of [6-amino-3-nitro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone (CID 154283544) is [6-amino-3-nitro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone.
What is the SMILES notation for [6-amino-3-nitro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone?
The canonical SMILES for [6-amino-3-nitro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone is NC1(C(F)(F)F)C=CC([N+](=O)[O-])=CC1C(=O)c1ccccc1.
What is the InChIKey of [6-amino-3-nitro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone?
The InChIKey is XODUOEGWKSDVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O3/c15-14(16,17)13(18)7-6-10(19(21)22)8-11(13)12(20)9-4-2-1-3-5-9/h1-8,11H,18H2.
What are the key properties of [6-amino-3-nitro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone?
[6-amino-3-nitro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone has a molecular weight of 312.25 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-3-nitro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone is sourced from PubChem (CID 154283544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).