4-hydroxy-4-[(4,4,4-trifluorobutylamino)methyl]cyclohexane-1-carboxylic acid

C12H20F3NO3 — CID 106499697

IUPAC4-hydroxy-4-[(4,4,4-trifluorobutylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(O)(CNCCCC(F)(F)F)CC1
InChIInChI=1S/C12H20F3NO3/c13-12(14,15)4-1-7-16-8-11(19)5-2-9(3-6-11)10(17)18/h9,16,19H,1-8H2,(H,17,18)
InChIKeyPDPODLQACSSKDI-UHFFFAOYSA-N
MW283.29 g/mol
LogP1.92
Rot. Bonds6

About 4-hydroxy-4-[(4,4,4-trifluorobutylamino)methyl]cyclohexane-1-carboxylic acid

4-hydroxy-4-[(4,4,4-trifluorobutylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 106499697) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 4-hydroxy-4-[(4,4,4-trifluorobutylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-4-[(4,4,4-trifluorobutylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID106499697
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Name4-hydroxy-4-[(4,4,4-trifluorobutylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(O)(CNCCCC(F)(F)F)CC1
InChIInChI=1S/C12H20F3NO3/c13-12(14,15)4-1-7-16-8-11(19)5-2-9(3-6-11)10(17)18/h9,16,19H,1-8H2,(H,17,18)
InChIKeyPDPODLQACSSKDI-UHFFFAOYSA-N
XLogP1.92
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(3,3,3-Trifluoropropylamino)methyl]cyclohexane-1-carboxylic acid
CID 79531577
4-[(2,2-Difluoroethylamino)methyl]cyclohexane-1-carboxylic acid
CID 79532220
4-[[2-(Trifluoromethoxy)ethylamino]methyl]cyclohexane-1-carboxylic acid
CID 79532474
4-[[(3,3,3-Trifluoro-2-hydroxypropyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 79532554
4-[(2,2,2-Trifluoroethylamino)methyl]cyclohexane-1-carboxylic acid
CID 79532794
Methyl 4-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclohexane-1-carboxylate
CID 84471232
4-Hydroxy-4-[(trifluoromethylamino)methyl]cyclohexane-1-carboxylic acid
CID 105502684
Ethyl 4-hydroxy-4-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]cyclohexane-1-carboxylate
CID 105647991
Ethyl 4-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate
CID 105648104
4-[[2-(2,2-Difluoroethoxy)ethylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 105917464
Ethyl 4-[[2-(2,2-difluoroethoxy)ethylamino]methyl]-4-hydroxycyclohexane-1-carboxylate
CID 105917466
Ethyl 4-hydroxy-4-[(4,4,4-trifluorobutan-2-ylamino)methyl]cyclohexane-1-carboxylate
CID 105942340

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[(4,4,4-trifluorobutylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-hydroxy-4-[(4,4,4-trifluorobutylamino)methyl]cyclohexane-1-carboxylic acid (CID 106499697) is 4-hydroxy-4-[(4,4,4-trifluorobutylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-4-[(4,4,4-trifluorobutylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-4-[(4,4,4-trifluorobutylamino)methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(O)(CNCCCC(F)(F)F)CC1.
What is the InChIKey of 4-hydroxy-4-[(4,4,4-trifluorobutylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is PDPODLQACSSKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c13-12(14,15)4-1-7-16-8-11(19)5-2-9(3-6-11)10(17)18/h9,16,19H,1-8H2,(H,17,18).
What are the key properties of 4-hydroxy-4-[(4,4,4-trifluorobutylamino)methyl]cyclohexane-1-carboxylic acid?
4-hydroxy-4-[(4,4,4-trifluorobutylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 283.29 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[(4,4,4-trifluorobutylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106499697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).