3-chloro-N-[(2R)-1-(2,5-difluorophenoxy)propan-2-yl]-1,3-dimethylcyclobutane-1-carboxamide

C16H20ClF2NO2 — CID 23550316

IUPAC3-chloro-N-[(2R)-1-(2,5-difluorophenoxy)propan-2-yl]-1,3-dimethylcyclobutane-1-carboxamide
SMILESC[C@H](COc1cc(F)ccc1F)NC(=O)C1(C)CC(C)(Cl)C1
InChIInChI=1S/C16H20ClF2NO2/c1-10(7-22-13-6-11(18)4-5-12(13)19)20-14(21)15(2)8-16(3,17)9-15/h4-6,10H,7-9H2,1-3H3,(H,20,21)/t10-,15?,16?/m1/s1
InChIKeyLAQLQYUJXGLRHS-CPONVNJPSA-N
MW331.79 g/mol
LogP3.65
Rot. Bonds5

About 3-chloro-N-[(2R)-1-(2,5-difluorophenoxy)propan-2-yl]-1,3-dimethylcyclobutane-1-carboxamide

3-chloro-N-[(2R)-1-(2,5-difluorophenoxy)propan-2-yl]-1,3-dimethylcyclobutane-1-carboxamide (PubChem CID 23550316) has the molecular formula C16H20ClF2NO2 and a molecular weight of 331.79 g/mol. Its IUPAC name is 3-chloro-N-[(2R)-1-(2,5-difluorophenoxy)propan-2-yl]-1,3-dimethylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(2R)-1-(2,5-difluorophenoxy)propan-2-yl]-1,3-dimethylcyclobutane-1-carboxamide
PubChem CID23550316
Molecular FormulaC16H20ClF2NO2
Molecular Weight331.79 g/mol
Exact Mass331.12
IUPAC Name3-chloro-N-[(2R)-1-(2,5-difluorophenoxy)propan-2-yl]-1,3-dimethylcyclobutane-1-carboxamide
SMILESC[C@H](COc1cc(F)ccc1F)NC(=O)C1(C)CC(C)(Cl)C1
InChIInChI=1S/C16H20ClF2NO2/c1-10(7-22-13-6-11(18)4-5-12(13)19)20-14(21)15(2)8-16(3,17)9-15/h4-6,10H,7-9H2,1-3H3,(H,20,21)/t10-,15?,16?/m1/s1
InChIKeyLAQLQYUJXGLRHS-CPONVNJPSA-N
XLogP3.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.79
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2R)-1-(2,5-difluorophenoxy)propan-2-yl]-1,3-dimethylcyclobutane-1-carboxamide?
The IUPAC name of 3-chloro-N-[(2R)-1-(2,5-difluorophenoxy)propan-2-yl]-1,3-dimethylcyclobutane-1-carboxamide (CID 23550316) is 3-chloro-N-[(2R)-1-(2,5-difluorophenoxy)propan-2-yl]-1,3-dimethylcyclobutane-1-carboxamide.
What is the SMILES notation for 3-chloro-N-[(2R)-1-(2,5-difluorophenoxy)propan-2-yl]-1,3-dimethylcyclobutane-1-carboxamide?
The canonical SMILES for 3-chloro-N-[(2R)-1-(2,5-difluorophenoxy)propan-2-yl]-1,3-dimethylcyclobutane-1-carboxamide is C[C@H](COc1cc(F)ccc1F)NC(=O)C1(C)CC(C)(Cl)C1.
What is the InChIKey of 3-chloro-N-[(2R)-1-(2,5-difluorophenoxy)propan-2-yl]-1,3-dimethylcyclobutane-1-carboxamide?
The InChIKey is LAQLQYUJXGLRHS-CPONVNJPSA-N. The full InChI is InChI=1S/C16H20ClF2NO2/c1-10(7-22-13-6-11(18)4-5-12(13)19)20-14(21)15(2)8-16(3,17)9-15/h4-6,10H,7-9H2,1-3H3,(H,20,21)/t10-,15?,16?/m1/s1.
What are the key properties of 3-chloro-N-[(2R)-1-(2,5-difluorophenoxy)propan-2-yl]-1,3-dimethylcyclobutane-1-carboxamide?
3-chloro-N-[(2R)-1-(2,5-difluorophenoxy)propan-2-yl]-1,3-dimethylcyclobutane-1-carboxamide has a molecular weight of 331.79 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2R)-1-(2,5-difluorophenoxy)propan-2-yl]-1,3-dimethylcyclobutane-1-carboxamide is sourced from PubChem (CID 23550316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).