4-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid

C14H14F3NO4 — CID 153492769

IUPAC4-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H14F3NO4/c15-14(16,17)10-5-6-11(12(7-10)18(21)22)8-1-3-9(4-2-8)13(19)20/h5-9H,1-4H2,(H,19,20)
InChIKeyZRTAPVVGGTXOJA-UHFFFAOYSA-N
MW317.26 g/mol
LogP3.97
Rot. Bonds3

About 4-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid

4-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid (PubChem CID 153492769) has the molecular formula C14H14F3NO4 and a molecular weight of 317.26 g/mol. Its IUPAC name is 4-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid
PubChem CID153492769
Molecular FormulaC14H14F3NO4
Molecular Weight317.26 g/mol
Exact Mass317.09
IUPAC Name4-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H14F3NO4/c15-14(16,17)10-5-6-11(12(7-10)18(21)22)8-1-3-9(4-2-8)13(19)20/h5-9H,1-4H2,(H,19,20)
InChIKeyZRTAPVVGGTXOJA-UHFFFAOYSA-N
XLogP3.97
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 53.97
H-Bond Donors ≤ 51
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

4-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 154828530
1-[2-nitro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid
CID 119166123
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid
CID 171115863
N-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 139638246
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-5-(trifluoromethyl)phenyl]pyrrolidine
CID 135052358
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
2-(cyclopentanecarbonyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanoic acid
CID 67600920
1-cyclopentyl-3-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 54035574
4-chloro-1-cyclopropyl-2-nitrobenzene
CID 130133348
N-cyclopropyl-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
CID 43397740

Frequently Asked Questions

What is the IUPAC name of 4-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid (CID 153492769) is 4-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid?
The InChIKey is ZRTAPVVGGTXOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO4/c15-14(16,17)10-5-6-11(12(7-10)18(21)22)8-1-3-9(4-2-8)13(19)20/h5-9H,1-4H2,(H,19,20).
What are the key properties of 4-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid?
4-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid has a molecular weight of 317.26 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 153492769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).