2-[[4-(fluoromethyl)-2-nitrophenyl]methyl]cyclohexane-1,3-dione

C14H14FNO4 — CID 67005401

IUPAC2-[[4-(fluoromethyl)-2-nitrophenyl]methyl]cyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1Cc1ccc(CF)cc1[N+](=O)[O-]
InChIInChI=1S/C14H14FNO4/c15-8-9-4-5-10(12(6-9)16(19)20)7-11-13(17)2-1-3-14(11)18/h4-6,11H,1-3,7-8H2
InChIKeyODPZEEFRJAIJBW-UHFFFAOYSA-N
MW279.27 g/mol
LogP2.55
Rot. Bonds4

About 2-[[4-(fluoromethyl)-2-nitrophenyl]methyl]cyclohexane-1,3-dione

2-[[4-(fluoromethyl)-2-nitrophenyl]methyl]cyclohexane-1,3-dione (PubChem CID 67005401) has the molecular formula C14H14FNO4 and a molecular weight of 279.27 g/mol. Its IUPAC name is 2-[[4-(fluoromethyl)-2-nitrophenyl]methyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[[4-(fluoromethyl)-2-nitrophenyl]methyl]cyclohexane-1,3-dione
PubChem CID67005401
Molecular FormulaC14H14FNO4
Molecular Weight279.27 g/mol
Exact Mass279.09
IUPAC Name2-[[4-(fluoromethyl)-2-nitrophenyl]methyl]cyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1Cc1ccc(CF)cc1[N+](=O)[O-]
InChIInChI=1S/C14H14FNO4/c15-8-9-4-5-10(12(6-9)16(19)20)7-11-13(17)2-1-3-14(11)18/h4-6,11H,1-3,7-8H2
InChIKeyODPZEEFRJAIJBW-UHFFFAOYSA-N
XLogP2.55
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromo-2-nitrophenyl)methyl]cyclohexan-1-one
CID 114381950
2-nitro-1,4-bis(nitromethyl)benzene
CID 20531411
2-[(4-chloro-2-nitrophenyl)methyl]cyclopentan-1-amine
CID 55035798
[4-(fluoromethyl)-2-nitrophenyl] dihydrogen phosphate
CID 10705871
2-[4-(2-hydroxyethyl)-3-nitrophenyl]ethanol;methane
CID 146240647
2-[(4-bromo-2-nitrophenyl)methyl]cycloheptan-1-amine
CID 114381996
[4-(bromomethyl)-3-nitrophenyl]methanol
CID 139934895
3-[2-(4-ethyl-2-nitrophenyl)ethyl]oxolane
CID 161340759
1-ethyl-4-(methoxymethyl)-2-nitrobenzene
CID 12708566
2-[4-(bromomethyl)-2-nitrophenyl]ethanol
CID 68828100
1-(2-fluoroethyl)-2,4-dinitrobenzene
CID 14809005
4-(cyclopropylmethyl)-1-methoxy-2-nitrobenzene
CID 11735902

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(fluoromethyl)-2-nitrophenyl]methyl]cyclohexane-1,3-dione?
The IUPAC name of 2-[[4-(fluoromethyl)-2-nitrophenyl]methyl]cyclohexane-1,3-dione (CID 67005401) is 2-[[4-(fluoromethyl)-2-nitrophenyl]methyl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[[4-(fluoromethyl)-2-nitrophenyl]methyl]cyclohexane-1,3-dione?
The canonical SMILES for 2-[[4-(fluoromethyl)-2-nitrophenyl]methyl]cyclohexane-1,3-dione is O=C1CCCC(=O)C1Cc1ccc(CF)cc1[N+](=O)[O-].
What is the InChIKey of 2-[[4-(fluoromethyl)-2-nitrophenyl]methyl]cyclohexane-1,3-dione?
The InChIKey is ODPZEEFRJAIJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO4/c15-8-9-4-5-10(12(6-9)16(19)20)7-11-13(17)2-1-3-14(11)18/h4-6,11H,1-3,7-8H2.
What are the key properties of 2-[[4-(fluoromethyl)-2-nitrophenyl]methyl]cyclohexane-1,3-dione?
2-[[4-(fluoromethyl)-2-nitrophenyl]methyl]cyclohexane-1,3-dione has a molecular weight of 279.27 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(fluoromethyl)-2-nitrophenyl]methyl]cyclohexane-1,3-dione is sourced from PubChem (CID 67005401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).