2,5-difluoro-N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-N-methylbenzamide

C15H19F2NO3 — CID 110125662

IUPAC2,5-difluoro-N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-N-methylbenzamide
SMILESCO[C@@H]1CCC[C@@H](N(C)C(=O)c2cc(F)ccc2F)[C@H]1O
InChIInChI=1S/C15H19F2NO3/c1-18(12-4-3-5-13(21-2)14(12)19)15(20)10-8-9(16)6-7-11(10)17/h6-8,12-14,19H,3-5H2,1-2H3/t12-,13-,14-/m1/s1
InChIKeyOOLUDLPMHNAQAR-MGPQQGTHSA-N
MW299.32 g/mol
LogP1.97
Rot. Bonds3

About 2,5-difluoro-N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-N-methylbenzamide

2,5-difluoro-N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-N-methylbenzamide (PubChem CID 110125662) has the molecular formula C15H19F2NO3 and a molecular weight of 299.32 g/mol. Its IUPAC name is 2,5-difluoro-N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-N-methylbenzamide.

Molecular Properties

Compound Name2,5-difluoro-N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-N-methylbenzamide
PubChem CID110125662
Molecular FormulaC15H19F2NO3
Molecular Weight299.32 g/mol
Exact Mass299.13
IUPAC Name2,5-difluoro-N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-N-methylbenzamide
SMILESCO[C@@H]1CCC[C@@H](N(C)C(=O)c2cc(F)ccc2F)[C@H]1O
InChIInChI=1S/C15H19F2NO3/c1-18(12-4-3-5-13(21-2)14(12)19)15(20)10-8-9(16)6-7-11(10)17/h6-8,12-14,19H,3-5H2,1-2H3/t12-,13-,14-/m1/s1
InChIKeyOOLUDLPMHNAQAR-MGPQQGTHSA-N
XLogP1.97
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-N-methylbenzamide?
The IUPAC name of 2,5-difluoro-N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-N-methylbenzamide (CID 110125662) is 2,5-difluoro-N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-N-methylbenzamide.
What is the SMILES notation for 2,5-difluoro-N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-N-methylbenzamide?
The canonical SMILES for 2,5-difluoro-N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-N-methylbenzamide is CO[C@@H]1CCC[C@@H](N(C)C(=O)c2cc(F)ccc2F)[C@H]1O.
What is the InChIKey of 2,5-difluoro-N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-N-methylbenzamide?
The InChIKey is OOLUDLPMHNAQAR-MGPQQGTHSA-N. The full InChI is InChI=1S/C15H19F2NO3/c1-18(12-4-3-5-13(21-2)14(12)19)15(20)10-8-9(16)6-7-11(10)17/h6-8,12-14,19H,3-5H2,1-2H3/t12-,13-,14-/m1/s1.
What are the key properties of 2,5-difluoro-N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-N-methylbenzamide?
2,5-difluoro-N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-N-methylbenzamide has a molecular weight of 299.32 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-N-methylbenzamide is sourced from PubChem (CID 110125662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).