N-[(1S)-1-(4,4-difluorocyclohexyl)ethyl]-3-(hydroxymethyl)azetidine-1-carboxamide

C13H22F2N2O2 — CID 164631135

IUPACN-[(1S)-1-(4,4-difluorocyclohexyl)ethyl]-3-(hydroxymethyl)azetidine-1-carboxamide
SMILESC[C@H](NC(=O)N1CC(CO)C1)C1CCC(F)(F)CC1
InChIInChI=1S/C13H22F2N2O2/c1-9(11-2-4-13(14,15)5-3-11)16-12(19)17-6-10(7-17)8-18/h9-11,18H,2-8H2,1H3,(H,16,19)/t9-/m0/s1
InChIKeyJEAAPMOQXGGBCZ-VIFPVBQESA-N
MW276.33 g/mol
LogP1.83
Rot. Bonds3

About N-[(1S)-1-(4,4-difluorocyclohexyl)ethyl]-3-(hydroxymethyl)azetidine-1-carboxamide

N-[(1S)-1-(4,4-difluorocyclohexyl)ethyl]-3-(hydroxymethyl)azetidine-1-carboxamide (PubChem CID 164631135) has the molecular formula C13H22F2N2O2 and a molecular weight of 276.33 g/mol. Its IUPAC name is N-[(1S)-1-(4,4-difluorocyclohexyl)ethyl]-3-(hydroxymethyl)azetidine-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4,4-difluorocyclohexyl)ethyl]-3-(hydroxymethyl)azetidine-1-carboxamide
PubChem CID164631135
Molecular FormulaC13H22F2N2O2
Molecular Weight276.33 g/mol
Exact Mass276.16
IUPAC NameN-[(1S)-1-(4,4-difluorocyclohexyl)ethyl]-3-(hydroxymethyl)azetidine-1-carboxamide
SMILESC[C@H](NC(=O)N1CC(CO)C1)C1CCC(F)(F)CC1
InChIInChI=1S/C13H22F2N2O2/c1-9(11-2-4-13(14,15)5-3-11)16-12(19)17-6-10(7-17)8-18/h9-11,18H,2-8H2,1H3,(H,16,19)/t9-/m0/s1
InChIKeyJEAAPMOQXGGBCZ-VIFPVBQESA-N
XLogP1.83
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4,4-difluorocyclohexyl)ethyl]-3-(hydroxymethyl)azetidine-1-carboxamide?
The IUPAC name of N-[(1S)-1-(4,4-difluorocyclohexyl)ethyl]-3-(hydroxymethyl)azetidine-1-carboxamide (CID 164631135) is N-[(1S)-1-(4,4-difluorocyclohexyl)ethyl]-3-(hydroxymethyl)azetidine-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4,4-difluorocyclohexyl)ethyl]-3-(hydroxymethyl)azetidine-1-carboxamide?
The canonical SMILES for N-[(1S)-1-(4,4-difluorocyclohexyl)ethyl]-3-(hydroxymethyl)azetidine-1-carboxamide is C[C@H](NC(=O)N1CC(CO)C1)C1CCC(F)(F)CC1.
What is the InChIKey of N-[(1S)-1-(4,4-difluorocyclohexyl)ethyl]-3-(hydroxymethyl)azetidine-1-carboxamide?
The InChIKey is JEAAPMOQXGGBCZ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H22F2N2O2/c1-9(11-2-4-13(14,15)5-3-11)16-12(19)17-6-10(7-17)8-18/h9-11,18H,2-8H2,1H3,(H,16,19)/t9-/m0/s1.
What are the key properties of N-[(1S)-1-(4,4-difluorocyclohexyl)ethyl]-3-(hydroxymethyl)azetidine-1-carboxamide?
N-[(1S)-1-(4,4-difluorocyclohexyl)ethyl]-3-(hydroxymethyl)azetidine-1-carboxamide has a molecular weight of 276.33 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4,4-difluorocyclohexyl)ethyl]-3-(hydroxymethyl)azetidine-1-carboxamide is sourced from PubChem (CID 164631135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).