4-[(2,2-difluoroethylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid

C10H17F2NO3 — CID 106499657

IUPAC4-[(2,2-difluoroethylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(O)(CNCC(F)F)CC1
InChIInChI=1S/C10H17F2NO3/c11-8(12)5-13-6-10(16)3-1-7(2-4-10)9(14)15/h7-8,13,16H,1-6H2,(H,14,15)
InChIKeyXJTUHNQZYLYQLC-UHFFFAOYSA-N
MW237.25 g/mol
LogP0.85
Rot. Bonds5

About 4-[(2,2-difluoroethylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid

4-[(2,2-difluoroethylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 106499657) has the molecular formula C10H17F2NO3 and a molecular weight of 237.25 g/mol. Its IUPAC name is 4-[(2,2-difluoroethylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2,2-difluoroethylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID106499657
Molecular FormulaC10H17F2NO3
Molecular Weight237.25 g/mol
Exact Mass237.12
IUPAC Name4-[(2,2-difluoroethylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(O)(CNCC(F)F)CC1
InChIInChI=1S/C10H17F2NO3/c11-8(12)5-13-6-10(16)3-1-7(2-4-10)9(14)15/h7-8,13,16H,1-6H2,(H,14,15)
InChIKeyXJTUHNQZYLYQLC-UHFFFAOYSA-N
XLogP0.85
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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-[(2,2-difluoroethylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2,2-difluoroethylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid (CID 106499657) is 4-[(2,2-difluoroethylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2,2-difluoroethylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2,2-difluoroethylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid is O=C(O)C1CCC(O)(CNCC(F)F)CC1.
What is the InChIKey of 4-[(2,2-difluoroethylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is XJTUHNQZYLYQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2NO3/c11-8(12)5-13-6-10(16)3-1-7(2-4-10)9(14)15/h7-8,13,16H,1-6H2,(H,14,15).
What are the key properties of 4-[(2,2-difluoroethylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
4-[(2,2-difluoroethylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 237.25 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-difluoroethylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 106499657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).