2-(benzhydrylideneamino)-7-fluoro-5,5-bis(2-fluoroethyl)heptanoic acid

C24H28F3NO2 — CID 174936301

IUPAC2-(benzhydrylideneamino)-7-fluoro-5,5-bis(2-fluoroethyl)heptanoic acid
SMILESO=C(O)C(CCC(CCF)(CCF)CCF)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H28F3NO2/c25-16-13-24(14-17-26,15-18-27)12-11-21(23(29)30)28-22(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,21H,11-18H2,(H,29,30)
InChIKeyFMAJITWEXVRCPA-UHFFFAOYSA-N
MW419.49 g/mol
LogP5.82
Rot. Bonds13

About 2-(benzhydrylideneamino)-7-fluoro-5,5-bis(2-fluoroethyl)heptanoic acid

2-(benzhydrylideneamino)-7-fluoro-5,5-bis(2-fluoroethyl)heptanoic acid (PubChem CID 174936301) has the molecular formula C24H28F3NO2 and a molecular weight of 419.49 g/mol. Its IUPAC name is 2-(benzhydrylideneamino)-7-fluoro-5,5-bis(2-fluoroethyl)heptanoic acid.

Molecular Properties

Compound Name2-(benzhydrylideneamino)-7-fluoro-5,5-bis(2-fluoroethyl)heptanoic acid
PubChem CID174936301
Molecular FormulaC24H28F3NO2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC Name2-(benzhydrylideneamino)-7-fluoro-5,5-bis(2-fluoroethyl)heptanoic acid
SMILESO=C(O)C(CCC(CCF)(CCF)CCF)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H28F3NO2/c25-16-13-24(14-17-26,15-18-27)12-11-21(23(29)30)28-22(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,21H,11-18H2,(H,29,30)
InChIKeyFMAJITWEXVRCPA-UHFFFAOYSA-N
XLogP5.82
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.49
LogP ≤ 55.82
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)-4-fluoro-4-methylheptanoic acid
CID 118879517
2-(benzhydrylideneamino)butanedioic acid
CID 87406394
2-(benzhydrylideneamino)-4-methylpentanoic acid
CID 87285851
(2S)-2-(benzhydrylideneamino)-3-(4-hydroxyphenyl)propanoic acid
CID 146628240
(2R)-2-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoic acid
CID 102180330
2-(benzhydrylideneamino)-5-phenylpent-4-ynoic acid
CID 123281578
2-(benzhydrylideneamino)-3-(3,5-dibromophenyl)propanoic acid
CID 175585178
2-(benzhydrylideneamino)butanoate
CID 23167400
ethyl 2-(benzhydrylideneamino)pentanoate
CID 58898498
2-(benzhydrylideneamino)-5-cyclopropyl-4,4-difluoroheptanoic acid
CID 87213907
3-(benzhydrylideneamino)-4-phenylbutan-2-one
CID 22967228
2-[[amino(phenyl)methylidene]amino]pentanoic acid
CID 154459361

Frequently Asked Questions

What is the IUPAC name of 2-(benzhydrylideneamino)-7-fluoro-5,5-bis(2-fluoroethyl)heptanoic acid?
The IUPAC name of 2-(benzhydrylideneamino)-7-fluoro-5,5-bis(2-fluoroethyl)heptanoic acid (CID 174936301) is 2-(benzhydrylideneamino)-7-fluoro-5,5-bis(2-fluoroethyl)heptanoic acid.
What is the SMILES notation for 2-(benzhydrylideneamino)-7-fluoro-5,5-bis(2-fluoroethyl)heptanoic acid?
The canonical SMILES for 2-(benzhydrylideneamino)-7-fluoro-5,5-bis(2-fluoroethyl)heptanoic acid is O=C(O)C(CCC(CCF)(CCF)CCF)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(benzhydrylideneamino)-7-fluoro-5,5-bis(2-fluoroethyl)heptanoic acid?
The InChIKey is FMAJITWEXVRCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3NO2/c25-16-13-24(14-17-26,15-18-27)12-11-21(23(29)30)28-22(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,21H,11-18H2,(H,29,30).
What are the key properties of 2-(benzhydrylideneamino)-7-fluoro-5,5-bis(2-fluoroethyl)heptanoic acid?
2-(benzhydrylideneamino)-7-fluoro-5,5-bis(2-fluoroethyl)heptanoic acid has a molecular weight of 419.49 g/mol, XLogP of 5.82, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzhydrylideneamino)-7-fluoro-5,5-bis(2-fluoroethyl)heptanoic acid is sourced from PubChem (CID 174936301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).