4-(4,4,4-trifluorobutylamino)cyclohexane-1-carboxylic acid

C11H18F3NO2 — CID 113326565

IUPAC4-(4,4,4-trifluorobutylamino)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NCCCC(F)(F)F)CC1
InChIInChI=1S/C11H18F3NO2/c12-11(13,14)6-1-7-15-9-4-2-8(3-5-9)10(16)17/h8-9,15H,1-7H2,(H,16,17)
InChIKeyNGWBCTRVLLUOET-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.56
Rot. Bonds5

About 4-(4,4,4-trifluorobutylamino)cyclohexane-1-carboxylic acid

4-(4,4,4-trifluorobutylamino)cyclohexane-1-carboxylic acid (PubChem CID 113326565) has the molecular formula C11H18F3NO2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 4-(4,4,4-trifluorobutylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(4,4,4-trifluorobutylamino)cyclohexane-1-carboxylic acid
PubChem CID113326565
Molecular FormulaC11H18F3NO2
Molecular Weight253.26 g/mol
Exact Mass253.13
IUPAC Name4-(4,4,4-trifluorobutylamino)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NCCCC(F)(F)F)CC1
InChIInChI=1S/C11H18F3NO2/c12-11(13,14)6-1-7-15-9-4-2-8(3-5-9)10(16)17/h8-9,15H,1-7H2,(H,16,17)
InChIKeyNGWBCTRVLLUOET-UHFFFAOYSA-N
XLogP2.56
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.56
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-Acetamidocyclohexane-1-carboxylic acid
CID 14788214
4-(Hexadecylamino)cyclohexane-1-carboxylic acid
CID 44279625
4-Cyclopentaneamidocyclohexane-1-carboxylic acid
CID 21572331
4-(2-Cyclopentylacetamido)cyclohexane-1-carboxylic acid
CID 47003024
4-(2-Cyclohexylacetamido)cyclohexane-1-carboxylic acid
CID 47003034
Cis-4-(methylamino)cyclohexanecarboxylic acid
CID 429561
4-(2-Fluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 312741
Methyl trans-4-(2,2,2-trifluoroacetamido)cyclohexanecarboxylate
CID 4053992
(1R,3S,4R)-4-amino-3-fluorocyclohexane-1-carboxylic acid
CID 68700713
4-[[3,3,3-Trifluoro-2-(sulfanylmethyl)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 88611489
4-(3,3-Difluoroazetidin-1-yl)cyclohexane-1-carboxylic acid
CID 121200815
(1S,3R,4S)-4-amino-3-fluorocyclohexane-1-carboxylic acid
CID 122672325

Frequently Asked Questions

What is the IUPAC name of 4-(4,4,4-trifluorobutylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(4,4,4-trifluorobutylamino)cyclohexane-1-carboxylic acid (CID 113326565) is 4-(4,4,4-trifluorobutylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(4,4,4-trifluorobutylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(4,4,4-trifluorobutylamino)cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NCCCC(F)(F)F)CC1.
What is the InChIKey of 4-(4,4,4-trifluorobutylamino)cyclohexane-1-carboxylic acid?
The InChIKey is NGWBCTRVLLUOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO2/c12-11(13,14)6-1-7-15-9-4-2-8(3-5-9)10(16)17/h8-9,15H,1-7H2,(H,16,17).
What are the key properties of 4-(4,4,4-trifluorobutylamino)cyclohexane-1-carboxylic acid?
4-(4,4,4-trifluorobutylamino)cyclohexane-1-carboxylic acid has a molecular weight of 253.26 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,4-trifluorobutylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 113326565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).