2-fluoro-2-perylen-3-ylacetic acid

C22H13FO2 — CID 170943260

IUPAC2-fluoro-2-perylen-3-ylacetic acid
SMILESO=C(O)C(F)c1ccc2c3cccc4cccc(c5cccc1c52)c43
InChIInChI=1S/C22H13FO2/c23-21(22(24)25)18-11-10-17-14-7-2-5-12-4-1-6-13(19(12)14)15-8-3-9-16(18)20(15)17/h1-11,21H,(H,24,25)
InChIKeySTDIZXQBCLVSJP-UHFFFAOYSA-N
MW328.34 g/mol
LogP5.83
Rot. Bonds2

About 2-fluoro-2-perylen-3-ylacetic acid

2-fluoro-2-perylen-3-ylacetic acid (PubChem CID 170943260) has the molecular formula C22H13FO2 and a molecular weight of 328.34 g/mol. Its IUPAC name is 2-fluoro-2-perylen-3-ylacetic acid.

Molecular Properties

Compound Name2-fluoro-2-perylen-3-ylacetic acid
PubChem CID170943260
Molecular FormulaC22H13FO2
Molecular Weight328.34 g/mol
Exact Mass328.09
IUPAC Name2-fluoro-2-perylen-3-ylacetic acid
SMILESO=C(O)C(F)c1ccc2c3cccc4cccc(c5cccc1c52)c43
InChIInChI=1S/C22H13FO2/c23-21(22(24)25)18-11-10-17-14-7-2-5-12-4-1-6-13(19(12)14)15-8-3-9-16(18)20(15)17/h1-11,21H,(H,24,25)
InChIKeySTDIZXQBCLVSJP-UHFFFAOYSA-N
XLogP5.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.34
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

acetic acid;perylene
CID 175230474
carbamic acid;perylene
CID 22363514
heptadecacyclo[28.20.2.22,5.26,9.231,34.110,14.135,39.03,26.04,23.07,22.08,19.027,51.032,47.033,44.048,52.018,56.043,53]hexaconta-1(51),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29,31(55),32(47),33(44),34(54),35,37,39(53),40,42,45,48(52),49,57,59-triacontaene
CID 86057292
3-fluoroperylene
CID 10978520
3-butan-2-ylperylene
CID 22974645
2-perylen-2-ylpropanoic acid
CID 175106469
2-(difluoromethyl)naphthalene-1-carboxylic acid
CID 118854351
[fluoro(pyren-1-yl)methyl] hydrogen sulfite
CID 174847179
perylene;phenol
CID 88796717
3-pyren-1-ylbutan-2-one
CID 129287617
ethane-1,2-diol;perylene
CID 87614452
tridecacyclo[26.12.2.25,8.19,13.129,33.02,24.04,22.06,21.07,18.025,41.038,42.017,44.037,43]hexatetraconta-1(41),2(24),3,5,7,9,11,13(44),14,16,18,20,22,25,27,29,31,33(43),34,36,38(42),39,45-tricosaene
CID 123956616

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-perylen-3-ylacetic acid?
The IUPAC name of 2-fluoro-2-perylen-3-ylacetic acid (CID 170943260) is 2-fluoro-2-perylen-3-ylacetic acid.
What is the SMILES notation for 2-fluoro-2-perylen-3-ylacetic acid?
The canonical SMILES for 2-fluoro-2-perylen-3-ylacetic acid is O=C(O)C(F)c1ccc2c3cccc4cccc(c5cccc1c52)c43.
What is the InChIKey of 2-fluoro-2-perylen-3-ylacetic acid?
The InChIKey is STDIZXQBCLVSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13FO2/c23-21(22(24)25)18-11-10-17-14-7-2-5-12-4-1-6-13(19(12)14)15-8-3-9-16(18)20(15)17/h1-11,21H,(H,24,25).
What are the key properties of 2-fluoro-2-perylen-3-ylacetic acid?
2-fluoro-2-perylen-3-ylacetic acid has a molecular weight of 328.34 g/mol, XLogP of 5.83, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-perylen-3-ylacetic acid is sourced from PubChem (CID 170943260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).