5,5,5-trifluoro-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide

C14H17BF3NO3 — CID 149213922

IUPAC5,5,5-trifluoro-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide
SMILESCc1cccc2c1OB(O)[C@@H](NC(=O)CCCC(F)(F)F)C2
InChIInChI=1S/C14H17BF3NO3/c1-9-4-2-5-10-8-11(15(21)22-13(9)10)19-12(20)6-3-7-14(16,17)18/h2,4-5,11,21H,3,6-8H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyXHCUTGAHCFPRIS-NSHDSACASA-N
MW315.10 g/mol
LogP2.17
Rot. Bonds4

About 5,5,5-trifluoro-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide

5,5,5-trifluoro-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide (PubChem CID 149213922) has the molecular formula C14H17BF3NO3 and a molecular weight of 315.10 g/mol. Its IUPAC name is 5,5,5-trifluoro-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide.

Molecular Properties

Compound Name5,5,5-trifluoro-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide
PubChem CID149213922
Molecular FormulaC14H17BF3NO3
Molecular Weight315.10 g/mol
Exact Mass315.13
IUPAC Name5,5,5-trifluoro-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide
SMILESCc1cccc2c1OB(O)[C@@H](NC(=O)CCCC(F)(F)F)C2
InChIInChI=1S/C14H17BF3NO3/c1-9-4-2-5-10-8-11(15(21)22-13(9)10)19-12(20)6-3-7-14(16,17)18/h2,4-5,11,21H,3,6-8H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyXHCUTGAHCFPRIS-NSHDSACASA-N
XLogP2.17
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.10
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide?
The IUPAC name of 5,5,5-trifluoro-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide (CID 149213922) is 5,5,5-trifluoro-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide.
What is the SMILES notation for 5,5,5-trifluoro-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide?
The canonical SMILES for 5,5,5-trifluoro-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide is Cc1cccc2c1OB(O)[C@@H](NC(=O)CCCC(F)(F)F)C2.
What is the InChIKey of 5,5,5-trifluoro-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide?
The InChIKey is XHCUTGAHCFPRIS-NSHDSACASA-N. The full InChI is InChI=1S/C14H17BF3NO3/c1-9-4-2-5-10-8-11(15(21)22-13(9)10)19-12(20)6-3-7-14(16,17)18/h2,4-5,11,21H,3,6-8H2,1H3,(H,19,20)/t11-/m0/s1.
What are the key properties of 5,5,5-trifluoro-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide?
5,5,5-trifluoro-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide has a molecular weight of 315.10 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide is sourced from PubChem (CID 149213922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).