6,6,6-trifluoro-3-[formyl(hydroxy)amino]-2-(3-phenylpropyl)hexanoic acid

C16H20F3NO4 — CID 21256875

IUPAC6,6,6-trifluoro-3-[formyl(hydroxy)amino]-2-(3-phenylpropyl)hexanoic acid
SMILESO=CN(O)C(CCC(F)(F)F)C(CCCc1ccccc1)C(=O)O
InChIInChI=1S/C16H20F3NO4/c17-16(18,19)10-9-14(20(24)11-21)13(15(22)23)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,11,13-14,24H,4,7-10H2,(H,22,23)
InChIKeySIJGQYZTVBUQLS-UHFFFAOYSA-N
MW347.33 g/mol
LogP3.27
Rot. Bonds10

About 6,6,6-trifluoro-3-[formyl(hydroxy)amino]-2-(3-phenylpropyl)hexanoic acid

6,6,6-trifluoro-3-[formyl(hydroxy)amino]-2-(3-phenylpropyl)hexanoic acid (PubChem CID 21256875) has the molecular formula C16H20F3NO4 and a molecular weight of 347.33 g/mol. Its IUPAC name is 6,6,6-trifluoro-3-[formyl(hydroxy)amino]-2-(3-phenylpropyl)hexanoic acid.

Molecular Properties

Compound Name6,6,6-trifluoro-3-[formyl(hydroxy)amino]-2-(3-phenylpropyl)hexanoic acid
PubChem CID21256875
Molecular FormulaC16H20F3NO4
Molecular Weight347.33 g/mol
Exact Mass347.13
IUPAC Name6,6,6-trifluoro-3-[formyl(hydroxy)amino]-2-(3-phenylpropyl)hexanoic acid
SMILESO=CN(O)C(CCC(F)(F)F)C(CCCc1ccccc1)C(=O)O
InChIInChI=1S/C16H20F3NO4/c17-16(18,19)10-9-14(20(24)11-21)13(15(22)23)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,11,13-14,24H,4,7-10H2,(H,22,23)
InChIKeySIJGQYZTVBUQLS-UHFFFAOYSA-N
XLogP3.27
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-3-ylamino)butan-2-yl]-3-[formyl(hydroxy)amino]-2-(3-phenylpropyl)hexanamide
CID 90691763
(2R,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-3-[formyl(hydroxy)amino]-2-(3-phenylpropyl)hexanamide
CID 91185443
(2R)-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-5-phenylpentanamide
CID 85472665
7-phenyl-2-propan-2-ylheptanoic acid
CID 15660880
(2R)-5-phenyl-2-(2-phenylmethoxyphenoxy)pentanoic acid
CID 126455555
3-[formyl(phenylmethoxy)amino]-2-(2-phenylethyl)pentanoic acid
CID 123848169
N-[1-[2-(dimethylamino)ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-5-phenylpentanamide
CID 118876979
N-ethyl-8,8,8-trifluoro-1-phenyloctan-4-amine
CID 105174493
(2S)-5-phenyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 14390812
6-phenyl-2-(sulfanylmethyl)hexanoic acid
CID 10900700
2-[[2-[formyl(hydroxy)amino]-4-phenylbutanoyl]amino]propanoic acid
CID 88710430
2,2-difluoro-18-phenyloctadecanoic acid
CID 67701072

Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-3-[formyl(hydroxy)amino]-2-(3-phenylpropyl)hexanoic acid?
The IUPAC name of 6,6,6-trifluoro-3-[formyl(hydroxy)amino]-2-(3-phenylpropyl)hexanoic acid (CID 21256875) is 6,6,6-trifluoro-3-[formyl(hydroxy)amino]-2-(3-phenylpropyl)hexanoic acid.
What is the SMILES notation for 6,6,6-trifluoro-3-[formyl(hydroxy)amino]-2-(3-phenylpropyl)hexanoic acid?
The canonical SMILES for 6,6,6-trifluoro-3-[formyl(hydroxy)amino]-2-(3-phenylpropyl)hexanoic acid is O=CN(O)C(CCC(F)(F)F)C(CCCc1ccccc1)C(=O)O.
What is the InChIKey of 6,6,6-trifluoro-3-[formyl(hydroxy)amino]-2-(3-phenylpropyl)hexanoic acid?
The InChIKey is SIJGQYZTVBUQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO4/c17-16(18,19)10-9-14(20(24)11-21)13(15(22)23)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,11,13-14,24H,4,7-10H2,(H,22,23).
What are the key properties of 6,6,6-trifluoro-3-[formyl(hydroxy)amino]-2-(3-phenylpropyl)hexanoic acid?
6,6,6-trifluoro-3-[formyl(hydroxy)amino]-2-(3-phenylpropyl)hexanoic acid has a molecular weight of 347.33 g/mol, XLogP of 3.27, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-3-[formyl(hydroxy)amino]-2-(3-phenylpropyl)hexanoic acid is sourced from PubChem (CID 21256875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).