2,3,4,5,6-pentafluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide

C13H14F5NO2 — CID 61040258

IUPAC2,3,4,5,6-pentafluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide
SMILESCC(C)N(CCCO)C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H14F5NO2/c1-6(2)19(4-3-5-20)13(21)7-8(14)10(16)12(18)11(17)9(7)15/h6,20H,3-5H2,1-2H3
InChIKeyQGHFZZGDGKXSQB-UHFFFAOYSA-N
MW311.25 g/mol
LogP2.62
Rot. Bonds5

About 2,3,4,5,6-pentafluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide

2,3,4,5,6-pentafluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide (PubChem CID 61040258) has the molecular formula C13H14F5NO2 and a molecular weight of 311.25 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide
PubChem CID61040258
Molecular FormulaC13H14F5NO2
Molecular Weight311.25 g/mol
Exact Mass311.09
IUPAC Name2,3,4,5,6-pentafluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide
SMILESCC(C)N(CCCO)C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H14F5NO2/c1-6(2)19(4-3-5-20)13(21)7-8(14)10(16)12(18)11(17)9(7)15/h6,20H,3-5H2,1-2H3
InChIKeyQGHFZZGDGKXSQB-UHFFFAOYSA-N
XLogP2.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

N-sec-Butyl-2,3,4,5,6-pentafluoro-benzamide
CID 607087
2,3,4,5,6-pentafluoro-N-(3-methoxypropyl)benzamide
CID 2933250
N,N-Diethyl-2,3,4,5,6-pentafluorobenzamide
CID 13022082
Benzamide, pentafluoro-N-(hept-2-yl)-
CID 4230216
1-(Pentafluorobenzoyl)azepane
CID 2292991
N,N-di(butan-2-yl)-2,3,4,5,6-pentafluorobenzamide
CID 2931683
(3,5-Dimethylpiperidin-1-yl)(pentafluorophenyl)methanone
CID 2931726
1-(2,3,4,5,6-Pentafluorobenzoyl)piperidin-2-one
CID 164898883
Benzamide, pentafluoro-N-(pentafluorobenzoyl)-N-isobutyl-
CID 91732052
Benzamide, pentafluoro-N-(pentafluorobenzoyl)-N-hexyl-
CID 91732053
Benzamide, pentafluoro-N-(pentafluorobenzoyl)-N-3-methylbutyl-
CID 91732055
Benzamide, pentafluoro-N-(pentafluorobenzoyl)-N-hept-2-yl-
CID 91732058

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide (CID 61040258) is 2,3,4,5,6-pentafluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide is CC(C)N(CCCO)C(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide?
The InChIKey is QGHFZZGDGKXSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F5NO2/c1-6(2)19(4-3-5-20)13(21)7-8(14)10(16)12(18)11(17)9(7)15/h6,20H,3-5H2,1-2H3.
What are the key properties of 2,3,4,5,6-pentafluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide?
2,3,4,5,6-pentafluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide has a molecular weight of 311.25 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide is sourced from PubChem (CID 61040258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).