4-fluoro-4-(propylaminomethyl)cyclohexane-1-carboxylic acid

C11H20FNO2 — CID 105471449

IUPAC4-fluoro-4-(propylaminomethyl)cyclohexane-1-carboxylic acid
SMILESCCCNCC1(F)CCC(C(=O)O)CC1
InChIInChI=1S/C11H20FNO2/c1-2-7-13-8-11(12)5-3-9(4-6-11)10(14)15/h9,13H,2-8H2,1H3,(H,14,15)
InChIKeySJCQJRXYGYAKHZ-UHFFFAOYSA-N
MW217.28 g/mol
LogP1.97
Rot. Bonds5

About 4-fluoro-4-(propylaminomethyl)cyclohexane-1-carboxylic acid

4-fluoro-4-(propylaminomethyl)cyclohexane-1-carboxylic acid (PubChem CID 105471449) has the molecular formula C11H20FNO2 and a molecular weight of 217.28 g/mol. Its IUPAC name is 4-fluoro-4-(propylaminomethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-4-(propylaminomethyl)cyclohexane-1-carboxylic acid
PubChem CID105471449
Molecular FormulaC11H20FNO2
Molecular Weight217.28 g/mol
Exact Mass217.15
IUPAC Name4-fluoro-4-(propylaminomethyl)cyclohexane-1-carboxylic acid
SMILESCCCNCC1(F)CCC(C(=O)O)CC1
InChIInChI=1S/C11H20FNO2/c1-2-7-13-8-11(12)5-3-9(4-6-11)10(14)15/h9,13H,2-8H2,1H3,(H,14,15)
InChIKeySJCQJRXYGYAKHZ-UHFFFAOYSA-N
XLogP1.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.28
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(Aminomethyl)cyclohexanecarboxylic acid
CID 5526
4-[(Acetylamino)methyl]cyclohexanecarboxylic acid
CID 82653
(4-Carboxycyclohexyl)methylazanium
CID 444434
4-Piperidine butyric acid hydrochloride
CID 16217040
4-(Piperidin-4-yl)butanoic acid
CID 5167702
8-[(Cyclohexylcarbonyl)amino]octanoic acid
CID 10149309
4-(2-Methylpiperidin-4-yl)butanoic acid--hydrogen chloride (1/1)
CID 3051311
(1r,4r)-4-(Methylcarbamoyl)cyclohexane-1-carboxylic acid
CID 58319709
4-(Aminomethyl)-4-fluorocyclohexane-1-carboxylic acid;hydrochloride
CID 145867689
2-{7-Azaspiro[3.5]nonan-2-yl}-2-fluoroacetic acid
CID 168025111
Cyclohexane-1,4-dicarboxylic acid;2-methylpentane-1,5-diamine
CID 170852197
cis-4-(Aminomethyl)cyclohexanecarboxylic acid hydrochloride
CID 12721443

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-(propylaminomethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-fluoro-4-(propylaminomethyl)cyclohexane-1-carboxylic acid (CID 105471449) is 4-fluoro-4-(propylaminomethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-fluoro-4-(propylaminomethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-fluoro-4-(propylaminomethyl)cyclohexane-1-carboxylic acid is CCCNCC1(F)CCC(C(=O)O)CC1.
What is the InChIKey of 4-fluoro-4-(propylaminomethyl)cyclohexane-1-carboxylic acid?
The InChIKey is SJCQJRXYGYAKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20FNO2/c1-2-7-13-8-11(12)5-3-9(4-6-11)10(14)15/h9,13H,2-8H2,1H3,(H,14,15).
What are the key properties of 4-fluoro-4-(propylaminomethyl)cyclohexane-1-carboxylic acid?
4-fluoro-4-(propylaminomethyl)cyclohexane-1-carboxylic acid has a molecular weight of 217.28 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-(propylaminomethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 105471449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).