2,3,4,5,6-pentafluoro-N-(3-hydroxy-4-methoxybutyl)benzamide

C12H12F5NO3 — CID 106243310

IUPAC2,3,4,5,6-pentafluoro-N-(3-hydroxy-4-methoxybutyl)benzamide
SMILESCOCC(O)CCNC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H12F5NO3/c1-21-4-5(19)2-3-18-12(20)6-7(13)9(15)11(17)10(16)8(6)14/h5,19H,2-4H2,1H3,(H,18,20)
InChIKeyXNLLBZQYAFGMNK-UHFFFAOYSA-N
MW313.22 g/mol
LogP1.51
Rot. Bonds6

About 2,3,4,5,6-pentafluoro-N-(3-hydroxy-4-methoxybutyl)benzamide

2,3,4,5,6-pentafluoro-N-(3-hydroxy-4-methoxybutyl)benzamide (PubChem CID 106243310) has the molecular formula C12H12F5NO3 and a molecular weight of 313.22 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-(3-hydroxy-4-methoxybutyl)benzamide.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-(3-hydroxy-4-methoxybutyl)benzamide
PubChem CID106243310
Molecular FormulaC12H12F5NO3
Molecular Weight313.22 g/mol
Exact Mass313.07
IUPAC Name2,3,4,5,6-pentafluoro-N-(3-hydroxy-4-methoxybutyl)benzamide
SMILESCOCC(O)CCNC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H12F5NO3/c1-21-4-5(19)2-3-18-12(20)6-7(13)9(15)11(17)10(16)8(6)14/h5,19H,2-4H2,1H3,(H,18,20)
InChIKeyXNLLBZQYAFGMNK-UHFFFAOYSA-N
XLogP1.51
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3-hydroxy-4-methoxybutyl)carbamoyl]-3,6-dimethylbenzoic acid
CID 106244270
4-fluoro-N-(3-hydroxy-4-methoxybutyl)-3-sulfanylbenzamide
CID 106248577
2-fluoro-N-(3-hydroxy-4-methoxybutyl)-4-methylbenzamide
CID 103876983
2-bromo-3-fluoro-N-(3-hydroxy-4-methoxybutyl)benzamide
CID 106243511
2,3,4,5,6-pentafluoro-N-(4-hydroxypentyl)benzamide
CID 106120495
3-(chloromethyl)-N-(3-hydroxy-4-methoxybutyl)benzamide
CID 106246225
N-(3-hydroxy-4-methoxybutyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
CID 103876794
N-(3-hydroxy-4-methoxybutyl)-1,5-dimethylpyrazole-3-carboxamide
CID 113343557
N-(3-hydroxy-4-methoxybutyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
CID 106243525
4-amino-N-(3-hydroxy-4-methoxybutyl)-3-iodobenzamide
CID 112750978
4-amino-3-chloro-N-(3-hydroxy-4-methoxybutyl)benzamide
CID 114162951
2-chloro-N-(3-hydroxy-4-methoxybutyl)pyridine-4-carboxamide
CID 103877191

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-(3-hydroxy-4-methoxybutyl)benzamide?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-(3-hydroxy-4-methoxybutyl)benzamide (CID 106243310) is 2,3,4,5,6-pentafluoro-N-(3-hydroxy-4-methoxybutyl)benzamide.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-(3-hydroxy-4-methoxybutyl)benzamide?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-(3-hydroxy-4-methoxybutyl)benzamide is COCC(O)CCNC(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-(3-hydroxy-4-methoxybutyl)benzamide?
The InChIKey is XNLLBZQYAFGMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F5NO3/c1-21-4-5(19)2-3-18-12(20)6-7(13)9(15)11(17)10(16)8(6)14/h5,19H,2-4H2,1H3,(H,18,20).
What are the key properties of 2,3,4,5,6-pentafluoro-N-(3-hydroxy-4-methoxybutyl)benzamide?
2,3,4,5,6-pentafluoro-N-(3-hydroxy-4-methoxybutyl)benzamide has a molecular weight of 313.22 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-(3-hydroxy-4-methoxybutyl)benzamide is sourced from PubChem (CID 106243310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).