4,4,4-trifluoro-N-(3-hydroxy-2,2,4-trimethylpentyl)-3-phenylbutanamide

C18H26F3NO2 — CID 109380932

IUPAC4,4,4-trifluoro-N-(3-hydroxy-2,2,4-trimethylpentyl)-3-phenylbutanamide
SMILESCC(C)C(O)C(C)(C)CNC(=O)CC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H26F3NO2/c1-12(2)16(24)17(3,4)11-22-15(23)10-14(18(19,20)21)13-8-6-5-7-9-13/h5-9,12,14,16,24H,10-11H2,1-4H3,(H,22,23)
InChIKeyUAOJBQHHTRPOMB-UHFFFAOYSA-N
MW345.41 g/mol
LogP3.88
Rot. Bonds7

About 4,4,4-trifluoro-N-(3-hydroxy-2,2,4-trimethylpentyl)-3-phenylbutanamide

4,4,4-trifluoro-N-(3-hydroxy-2,2,4-trimethylpentyl)-3-phenylbutanamide (PubChem CID 109380932) has the molecular formula C18H26F3NO2 and a molecular weight of 345.41 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-(3-hydroxy-2,2,4-trimethylpentyl)-3-phenylbutanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-(3-hydroxy-2,2,4-trimethylpentyl)-3-phenylbutanamide
PubChem CID109380932
Molecular FormulaC18H26F3NO2
Molecular Weight345.41 g/mol
Exact Mass345.19
IUPAC Name4,4,4-trifluoro-N-(3-hydroxy-2,2,4-trimethylpentyl)-3-phenylbutanamide
SMILESCC(C)C(O)C(C)(C)CNC(=O)CC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H26F3NO2/c1-12(2)16(24)17(3,4)11-22-15(23)10-14(18(19,20)21)13-8-6-5-7-9-13/h5-9,12,14,16,24H,10-11H2,1-4H3,(H,22,23)
InChIKeyUAOJBQHHTRPOMB-UHFFFAOYSA-N
XLogP3.88
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(1-phenylethyl)urea
CID 109389617
N-(1-amino-2-methylpropan-2-yl)-4,4,4-trifluoro-3-phenylbutanamide
CID 119523136
N-(1-amino-2,3-dimethylbutan-2-yl)-4,4,4-trifluoro-3-phenylbutanamide;hydrochloride
CID 119607171
(3R)-N-[3-(dimethylamino)-3-oxopropyl]-4,4,4-trifluoro-3-phenylbutanamide
CID 95273109
N-(3-hydroxy-2,2,4-trimethylpentyl)-N'-phenyloxamide
CID 109380534
2-(4-fluorophenoxy)-N-(3-hydroxy-2,2,4-trimethylpentyl)acetamide
CID 109380791
4-methyl-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]pentanoic acid
CID 119188017
1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methoxy-2-phenylethyl)urea
CID 109389686
methyl (E)-4-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]but-2-enoate
CID 146099713
N-(3-hydroxy-2,2,4-trimethylpentyl)-2-(2-oxo-1-pyridinyl)acetamide
CID 109381290
2-cyclopropyl-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]propanoic acid
CID 75472228
N-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-oxo-1-pyridinyl)propanamide
CID 109381038

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-(3-hydroxy-2,2,4-trimethylpentyl)-3-phenylbutanamide?
The IUPAC name of 4,4,4-trifluoro-N-(3-hydroxy-2,2,4-trimethylpentyl)-3-phenylbutanamide (CID 109380932) is 4,4,4-trifluoro-N-(3-hydroxy-2,2,4-trimethylpentyl)-3-phenylbutanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-(3-hydroxy-2,2,4-trimethylpentyl)-3-phenylbutanamide?
The canonical SMILES for 4,4,4-trifluoro-N-(3-hydroxy-2,2,4-trimethylpentyl)-3-phenylbutanamide is CC(C)C(O)C(C)(C)CNC(=O)CC(c1ccccc1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-N-(3-hydroxy-2,2,4-trimethylpentyl)-3-phenylbutanamide?
The InChIKey is UAOJBQHHTRPOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3NO2/c1-12(2)16(24)17(3,4)11-22-15(23)10-14(18(19,20)21)13-8-6-5-7-9-13/h5-9,12,14,16,24H,10-11H2,1-4H3,(H,22,23).
What are the key properties of 4,4,4-trifluoro-N-(3-hydroxy-2,2,4-trimethylpentyl)-3-phenylbutanamide?
4,4,4-trifluoro-N-(3-hydroxy-2,2,4-trimethylpentyl)-3-phenylbutanamide has a molecular weight of 345.41 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-(3-hydroxy-2,2,4-trimethylpentyl)-3-phenylbutanamide is sourced from PubChem (CID 109380932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).