1-[(5-fluoro-2-nitrophenyl)methyl]cyclohexane-1-carboxylic acid

C14H16FNO4 — CID 62739549

IUPAC1-[(5-fluoro-2-nitrophenyl)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Cc2cc(F)ccc2[N+](=O)[O-])CCCCC1
InChIInChI=1S/C14H16FNO4/c15-11-4-5-12(16(19)20)10(8-11)9-14(13(17)18)6-2-1-3-7-14/h4-5,8H,1-3,6-7,9H2,(H,17,18)
InChIKeyDLGIGERFBVELGD-UHFFFAOYSA-N
MW281.28 g/mol
LogP3.31
Rot. Bonds4

About 1-[(5-fluoro-2-nitrophenyl)methyl]cyclohexane-1-carboxylic acid

1-[(5-fluoro-2-nitrophenyl)methyl]cyclohexane-1-carboxylic acid (PubChem CID 62739549) has the molecular formula C14H16FNO4 and a molecular weight of 281.28 g/mol. Its IUPAC name is 1-[(5-fluoro-2-nitrophenyl)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-fluoro-2-nitrophenyl)methyl]cyclohexane-1-carboxylic acid
PubChem CID62739549
Molecular FormulaC14H16FNO4
Molecular Weight281.28 g/mol
Exact Mass281.11
IUPAC Name1-[(5-fluoro-2-nitrophenyl)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Cc2cc(F)ccc2[N+](=O)[O-])CCCCC1
InChIInChI=1S/C14H16FNO4/c15-11-4-5-12(16(19)20)10(8-11)9-14(13(17)18)6-2-1-3-7-14/h4-5,8H,1-3,6-7,9H2,(H,17,18)
InChIKeyDLGIGERFBVELGD-UHFFFAOYSA-N
XLogP3.31
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 53.31
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

1-[(5-chloro-2-nitrophenyl)methyl]cycloheptane-1-carboxylic acid
CID 79555522
1-[(5-fluoro-2-nitrophenyl)methyl]cyclopentan-1-amine
CID 65020301
1-[(5-fluoro-2-nitrophenyl)methyl]cycloheptane-1-carbonitrile
CID 65390110
1-[(5-fluoro-2-nitrophenyl)methyl]cyclobutan-1-amine
CID 65196630
1-[(2,5-difluorophenyl)methyl]cyclobutane-1-carboxylic acid
CID 65195023
1-[(4-bromo-2-nitrophenyl)methyl]cyclopentane-1-carboxylic acid
CID 114382153
[1-[(5-fluoro-2-nitrophenyl)methyl]cyclobutyl]methanamine
CID 65394864
[1-[[(5-fluoro-2-nitrophenyl)methylamino]methyl]cyclohexyl]methanol
CID 103966376
1-(4-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 61291030
4-[(2,5-difluorophenyl)methyl]piperidine-4-carboxylic acid
CID 55178571
1-(5-fluoro-2-nitrophenyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63147525
3-ethyl-1-(4-fluoro-2-nitrophenyl)piperidine-3-carboxylic acid
CID 63136387

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-2-nitrophenyl)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(5-fluoro-2-nitrophenyl)methyl]cyclohexane-1-carboxylic acid (CID 62739549) is 1-[(5-fluoro-2-nitrophenyl)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-fluoro-2-nitrophenyl)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(5-fluoro-2-nitrophenyl)methyl]cyclohexane-1-carboxylic acid is O=C(O)C1(Cc2cc(F)ccc2[N+](=O)[O-])CCCCC1.
What is the InChIKey of 1-[(5-fluoro-2-nitrophenyl)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is DLGIGERFBVELGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO4/c15-11-4-5-12(16(19)20)10(8-11)9-14(13(17)18)6-2-1-3-7-14/h4-5,8H,1-3,6-7,9H2,(H,17,18).
What are the key properties of 1-[(5-fluoro-2-nitrophenyl)methyl]cyclohexane-1-carboxylic acid?
1-[(5-fluoro-2-nitrophenyl)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 281.28 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-2-nitrophenyl)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 62739549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).