2-chloro-4,5-difluoro-N-[3-hydroxy-1-(oxan-4-yl)propyl]benzamide

C15H18ClF2NO3 — CID 136531595

IUPAC2-chloro-4,5-difluoro-N-[3-hydroxy-1-(oxan-4-yl)propyl]benzamide
SMILESO=C(NC(CCO)C1CCOCC1)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C15H18ClF2NO3/c16-11-8-13(18)12(17)7-10(11)15(21)19-14(1-4-20)9-2-5-22-6-3-9/h7-9,14,20H,1-6H2,(H,19,21)
InChIKeyZCTZVUUTMMXKKM-UHFFFAOYSA-N
MW333.76 g/mol
LogP2.53
Rot. Bonds5

About 2-chloro-4,5-difluoro-N-[3-hydroxy-1-(oxan-4-yl)propyl]benzamide

2-chloro-4,5-difluoro-N-[3-hydroxy-1-(oxan-4-yl)propyl]benzamide (PubChem CID 136531595) has the molecular formula C15H18ClF2NO3 and a molecular weight of 333.76 g/mol. Its IUPAC name is 2-chloro-4,5-difluoro-N-[3-hydroxy-1-(oxan-4-yl)propyl]benzamide.

Molecular Properties

Compound Name2-chloro-4,5-difluoro-N-[3-hydroxy-1-(oxan-4-yl)propyl]benzamide
PubChem CID136531595
Molecular FormulaC15H18ClF2NO3
Molecular Weight333.76 g/mol
Exact Mass333.09
IUPAC Name2-chloro-4,5-difluoro-N-[3-hydroxy-1-(oxan-4-yl)propyl]benzamide
SMILESO=C(NC(CCO)C1CCOCC1)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C15H18ClF2NO3/c16-11-8-13(18)12(17)7-10(11)15(21)19-14(1-4-20)9-2-5-22-6-3-9/h7-9,14,20H,1-6H2,(H,19,21)
InChIKeyZCTZVUUTMMXKKM-UHFFFAOYSA-N
XLogP2.53
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.76
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,5-difluoro-N-[3-hydroxy-1-(oxan-4-yl)propyl]benzamide?
The IUPAC name of 2-chloro-4,5-difluoro-N-[3-hydroxy-1-(oxan-4-yl)propyl]benzamide (CID 136531595) is 2-chloro-4,5-difluoro-N-[3-hydroxy-1-(oxan-4-yl)propyl]benzamide.
What is the SMILES notation for 2-chloro-4,5-difluoro-N-[3-hydroxy-1-(oxan-4-yl)propyl]benzamide?
The canonical SMILES for 2-chloro-4,5-difluoro-N-[3-hydroxy-1-(oxan-4-yl)propyl]benzamide is O=C(NC(CCO)C1CCOCC1)c1cc(F)c(F)cc1Cl.
What is the InChIKey of 2-chloro-4,5-difluoro-N-[3-hydroxy-1-(oxan-4-yl)propyl]benzamide?
The InChIKey is ZCTZVUUTMMXKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF2NO3/c16-11-8-13(18)12(17)7-10(11)15(21)19-14(1-4-20)9-2-5-22-6-3-9/h7-9,14,20H,1-6H2,(H,19,21).
What are the key properties of 2-chloro-4,5-difluoro-N-[3-hydroxy-1-(oxan-4-yl)propyl]benzamide?
2-chloro-4,5-difluoro-N-[3-hydroxy-1-(oxan-4-yl)propyl]benzamide has a molecular weight of 333.76 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,5-difluoro-N-[3-hydroxy-1-(oxan-4-yl)propyl]benzamide is sourced from PubChem (CID 136531595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).