N-(3,4-difluoro-2-hydroxyphenyl)-3,5,5-trimethylhexanamide

C15H21F2NO2 — CID 90956806

IUPACN-(3,4-difluoro-2-hydroxyphenyl)-3,5,5-trimethylhexanamide
SMILESCC(CC(=O)Nc1ccc(F)c(F)c1O)CC(C)(C)C
InChIInChI=1S/C15H21F2NO2/c1-9(8-15(2,3)4)7-12(19)18-11-6-5-10(16)13(17)14(11)20/h5-6,9,20H,7-8H2,1-4H3,(H,18,19)
InChIKeyXQQAORWWILZZCE-UHFFFAOYSA-N
MW285.33 g/mol
LogP4.07
Rot. Bonds4

About N-(3,4-difluoro-2-hydroxyphenyl)-3,5,5-trimethylhexanamide

N-(3,4-difluoro-2-hydroxyphenyl)-3,5,5-trimethylhexanamide (PubChem CID 90956806) has the molecular formula C15H21F2NO2 and a molecular weight of 285.33 g/mol. Its IUPAC name is N-(3,4-difluoro-2-hydroxyphenyl)-3,5,5-trimethylhexanamide.

Molecular Properties

Compound NameN-(3,4-difluoro-2-hydroxyphenyl)-3,5,5-trimethylhexanamide
PubChem CID90956806
Molecular FormulaC15H21F2NO2
Molecular Weight285.33 g/mol
Exact Mass285.15
IUPAC NameN-(3,4-difluoro-2-hydroxyphenyl)-3,5,5-trimethylhexanamide
SMILESCC(CC(=O)Nc1ccc(F)c(F)c1O)CC(C)(C)C
InChIInChI=1S/C15H21F2NO2/c1-9(8-15(2,3)4)7-12(19)18-11-6-5-10(16)13(17)14(11)20/h5-6,9,20H,7-8H2,1-4H3,(H,18,19)
InChIKeyXQQAORWWILZZCE-UHFFFAOYSA-N
XLogP4.07
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-5-fluorophenyl)-3,5,5-trimethylhexanamide
CID 55169548
4-bromo-3-(3,5,5-trimethylhexanoylamino)benzoic acid
CID 107812441
1-(2,3-difluorophenyl)-4,6,6-trimethylheptan-2-one
CID 114968684
N-(4-bromo-3-methylphenyl)-3,5,5-trimethylhexanamide
CID 43321101
N-(4-amino-2-benzoylphenyl)-3,5,5-trimethylhexanamide
CID 11024594
N-[4-(2,2-dimethylpropyl)-2-fluorophenyl]-3-methylbutanamide;molecular hydrogen
CID 155585922
3,5,5-trimethyl-N-(1H-pyrazol-4-yl)hexanamide
CID 43540485
N-[3-(1,3-benzothiazol-2-yl)-5-chloro-2-hydroxyphenyl]-3,5,5-trimethylhexanamide
CID 142673911
(3R)-3,5,5-trimethyl-N-[2-(2H-tetrazol-5-yl)phenyl]hexanamide
CID 95246521
2-[5-(3,5,5-trimethylhexanoylamino)-2-pyridinyl]acetic acid
CID 107338804
N-[6-fluoro-3-(4-fluorophenyl)imidazo[1,2-a]pyridin-2-yl]-3,5,5-trimethylhexanamide
CID 66991726
1-(2,5-difluorophenyl)-4,6,6-trimethylheptan-2-one
CID 114964020

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluoro-2-hydroxyphenyl)-3,5,5-trimethylhexanamide?
The IUPAC name of N-(3,4-difluoro-2-hydroxyphenyl)-3,5,5-trimethylhexanamide (CID 90956806) is N-(3,4-difluoro-2-hydroxyphenyl)-3,5,5-trimethylhexanamide.
What is the SMILES notation for N-(3,4-difluoro-2-hydroxyphenyl)-3,5,5-trimethylhexanamide?
The canonical SMILES for N-(3,4-difluoro-2-hydroxyphenyl)-3,5,5-trimethylhexanamide is CC(CC(=O)Nc1ccc(F)c(F)c1O)CC(C)(C)C.
What is the InChIKey of N-(3,4-difluoro-2-hydroxyphenyl)-3,5,5-trimethylhexanamide?
The InChIKey is XQQAORWWILZZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO2/c1-9(8-15(2,3)4)7-12(19)18-11-6-5-10(16)13(17)14(11)20/h5-6,9,20H,7-8H2,1-4H3,(H,18,19).
What are the key properties of N-(3,4-difluoro-2-hydroxyphenyl)-3,5,5-trimethylhexanamide?
N-(3,4-difluoro-2-hydroxyphenyl)-3,5,5-trimethylhexanamide has a molecular weight of 285.33 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluoro-2-hydroxyphenyl)-3,5,5-trimethylhexanamide is sourced from PubChem (CID 90956806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).