4-anthracen-9-yl-2,2-difluorobutanoic acid

C18H14F2O2 — CID 175399771

IUPAC4-anthracen-9-yl-2,2-difluorobutanoic acid
SMILESO=C(O)C(F)(F)CCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C18H14F2O2/c19-18(20,17(21)22)10-9-16-14-7-3-1-5-12(14)11-13-6-2-4-8-15(13)16/h1-8,11H,9-10H2,(H,21,22)
InChIKeyJIUSEUVAZGKXMB-UHFFFAOYSA-N
MW300.30 g/mol
LogP4.65
Rot. Bonds4

About 4-anthracen-9-yl-2,2-difluorobutanoic acid

4-anthracen-9-yl-2,2-difluorobutanoic acid (PubChem CID 175399771) has the molecular formula C18H14F2O2 and a molecular weight of 300.30 g/mol. Its IUPAC name is 4-anthracen-9-yl-2,2-difluorobutanoic acid.

Molecular Properties

Compound Name4-anthracen-9-yl-2,2-difluorobutanoic acid
PubChem CID175399771
Molecular FormulaC18H14F2O2
Molecular Weight300.30 g/mol
Exact Mass300.10
IUPAC Name4-anthracen-9-yl-2,2-difluorobutanoic acid
SMILESO=C(O)C(F)(F)CCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C18H14F2O2/c19-18(20,17(21)22)10-9-16-14-7-3-1-5-12(14)11-13-6-2-4-8-15(13)16/h1-8,11H,9-10H2,(H,21,22)
InChIKeyJIUSEUVAZGKXMB-UHFFFAOYSA-N
XLogP4.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2-difluoro-4-naphthalen-2-ylbutanoic acid;ethane
CID 144811646
anthracen-9-ylmethyl 2,2-difluoropropanoate
CID 58226293
dicesium;3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate
CID 54702486
2-(anthracen-9-ylmethyl)prop-2-enoic acid
CID 23497988
anthracen-9-ylmethyloxidanium
CID 143222944
9-(anthracen-9-ylmethyl)anthracene;ethane
CID 91026872
(1-octylanthracen-9-yl)methanamine;2,2,2-trifluoroacetic acid
CID 118513319
2-anthracen-9-ylethyl prop-2-enoate
CID 18335281
3-anthracen-9-ylpropylphosphane
CID 155025823
2,2-difluoro-18-phenyloctadecanoic acid
CID 67701072
2,2-difluoro-14-phenyltetradecanoic acid
CID 67700090
anthracen-9-ylmethyl 2-bromo-2-methylpropanoate
CID 71362067

Frequently Asked Questions

What is the IUPAC name of 4-anthracen-9-yl-2,2-difluorobutanoic acid?
The IUPAC name of 4-anthracen-9-yl-2,2-difluorobutanoic acid (CID 175399771) is 4-anthracen-9-yl-2,2-difluorobutanoic acid.
What is the SMILES notation for 4-anthracen-9-yl-2,2-difluorobutanoic acid?
The canonical SMILES for 4-anthracen-9-yl-2,2-difluorobutanoic acid is O=C(O)C(F)(F)CCc1c2ccccc2cc2ccccc12.
What is the InChIKey of 4-anthracen-9-yl-2,2-difluorobutanoic acid?
The InChIKey is JIUSEUVAZGKXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2O2/c19-18(20,17(21)22)10-9-16-14-7-3-1-5-12(14)11-13-6-2-4-8-15(13)16/h1-8,11H,9-10H2,(H,21,22).
What are the key properties of 4-anthracen-9-yl-2,2-difluorobutanoic acid?
4-anthracen-9-yl-2,2-difluorobutanoic acid has a molecular weight of 300.30 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anthracen-9-yl-2,2-difluorobutanoic acid is sourced from PubChem (CID 175399771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).