4-hydroxy-4-[(3,3,3-trifluoropropylamino)methyl]cyclohexane-1-carboxylic acid

C11H18F3NO3 — CID 106499399

IUPAC4-hydroxy-4-[(3,3,3-trifluoropropylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(O)(CNCCC(F)(F)F)CC1
InChIInChI=1S/C11H18F3NO3/c12-11(13,14)5-6-15-7-10(18)3-1-8(2-4-10)9(16)17/h8,15,18H,1-7H2,(H,16,17)
InChIKeyLRCOMZSEHKCDNH-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.53
Rot. Bonds5

About 4-hydroxy-4-[(3,3,3-trifluoropropylamino)methyl]cyclohexane-1-carboxylic acid

4-hydroxy-4-[(3,3,3-trifluoropropylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 106499399) has the molecular formula C11H18F3NO3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 4-hydroxy-4-[(3,3,3-trifluoropropylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-4-[(3,3,3-trifluoropropylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID106499399
Molecular FormulaC11H18F3NO3
Molecular Weight269.26 g/mol
Exact Mass269.12
IUPAC Name4-hydroxy-4-[(3,3,3-trifluoropropylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(O)(CNCCC(F)(F)F)CC1
InChIInChI=1S/C11H18F3NO3/c12-11(13,14)5-6-15-7-10(18)3-1-8(2-4-10)9(16)17/h8,15,18H,1-7H2,(H,16,17)
InChIKeyLRCOMZSEHKCDNH-UHFFFAOYSA-N
XLogP1.53
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.53
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-[(3,3,3-trifluoropropylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-hydroxy-4-[(3,3,3-trifluoropropylamino)methyl]cyclohexane-1-carboxylic acid (CID 106499399) is 4-hydroxy-4-[(3,3,3-trifluoropropylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-4-[(3,3,3-trifluoropropylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-4-[(3,3,3-trifluoropropylamino)methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(O)(CNCCC(F)(F)F)CC1.
What is the InChIKey of 4-hydroxy-4-[(3,3,3-trifluoropropylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is LRCOMZSEHKCDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3/c12-11(13,14)5-6-15-7-10(18)3-1-8(2-4-10)9(16)17/h8,15,18H,1-7H2,(H,16,17).
What are the key properties of 4-hydroxy-4-[(3,3,3-trifluoropropylamino)methyl]cyclohexane-1-carboxylic acid?
4-hydroxy-4-[(3,3,3-trifluoropropylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 269.26 g/mol, XLogP of 1.53, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[(3,3,3-trifluoropropylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106499399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).