2-(benzhydrylideneamino)-4-fluoro-4-methylheptanoic acid

C21H24FNO2 — CID 118879517

IUPAC2-(benzhydrylideneamino)-4-fluoro-4-methylheptanoic acid
SMILESCCCC(C)(F)CC(N=C(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C21H24FNO2/c1-3-14-21(2,22)15-18(20(24)25)23-19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18H,3,14-15H2,1-2H3,(H,24,25)
InChIKeyOSKWYRRPOZXOQZ-UHFFFAOYSA-N
MW341.43 g/mol
LogP4.90
Rot. Bonds8

About 2-(benzhydrylideneamino)-4-fluoro-4-methylheptanoic acid

2-(benzhydrylideneamino)-4-fluoro-4-methylheptanoic acid (PubChem CID 118879517) has the molecular formula C21H24FNO2 and a molecular weight of 341.43 g/mol. Its IUPAC name is 2-(benzhydrylideneamino)-4-fluoro-4-methylheptanoic acid.

Molecular Properties

Compound Name2-(benzhydrylideneamino)-4-fluoro-4-methylheptanoic acid
PubChem CID118879517
Molecular FormulaC21H24FNO2
Molecular Weight341.43 g/mol
Exact Mass341.18
IUPAC Name2-(benzhydrylideneamino)-4-fluoro-4-methylheptanoic acid
SMILESCCCC(C)(F)CC(N=C(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C21H24FNO2/c1-3-14-21(2,22)15-18(20(24)25)23-19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18H,3,14-15H2,1-2H3,(H,24,25)
InChIKeyOSKWYRRPOZXOQZ-UHFFFAOYSA-N
XLogP4.90
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(benzhydrylideneamino)-5-cyclopropyl-4,4-difluoroheptanoic acid
CID 87213907
2-(benzhydrylideneamino)-7-fluoro-5,5-bis(2-fluoroethyl)heptanoic acid
CID 174936301
2-(benzhydrylideneamino)-4-methylpentanoic acid
CID 87285851
2-(benzhydrylideneamino)butanedioic acid
CID 87406394
(2R)-2-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoic acid
CID 102180330
2-(benzhydrylideneamino)butanoate
CID 23167400
ethyl 2-(benzhydrylideneamino)pentanoate
CID 58898498
tert-butyl (2R)-2-(benzhydrylideneamino)hexanoate
CID 102116067
2,2,4,4-tetramethylpentan-3-yl (2R)-2-(benzhydrylideneamino)-5-oxoheptanoate
CID 102262638
(2S)-2-(benzhydrylideneamino)-3-(4-hydroxyphenyl)propanoic acid
CID 146628240
ethyl 2-(benzhydrylideneamino)-3-[2-(bromomethyl)phenyl]propanoate
CID 174437990
3-(benzhydrylideneamino)-4-phenylbutan-2-one
CID 22967228

Frequently Asked Questions

What is the IUPAC name of 2-(benzhydrylideneamino)-4-fluoro-4-methylheptanoic acid?
The IUPAC name of 2-(benzhydrylideneamino)-4-fluoro-4-methylheptanoic acid (CID 118879517) is 2-(benzhydrylideneamino)-4-fluoro-4-methylheptanoic acid.
What is the SMILES notation for 2-(benzhydrylideneamino)-4-fluoro-4-methylheptanoic acid?
The canonical SMILES for 2-(benzhydrylideneamino)-4-fluoro-4-methylheptanoic acid is CCCC(C)(F)CC(N=C(c1ccccc1)c1ccccc1)C(=O)O.
What is the InChIKey of 2-(benzhydrylideneamino)-4-fluoro-4-methylheptanoic acid?
The InChIKey is OSKWYRRPOZXOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO2/c1-3-14-21(2,22)15-18(20(24)25)23-19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18H,3,14-15H2,1-2H3,(H,24,25).
What are the key properties of 2-(benzhydrylideneamino)-4-fluoro-4-methylheptanoic acid?
2-(benzhydrylideneamino)-4-fluoro-4-methylheptanoic acid has a molecular weight of 341.43 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzhydrylideneamino)-4-fluoro-4-methylheptanoic acid is sourced from PubChem (CID 118879517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).