2-(1,3,4,5,5,6,6,7,7,8,8-undecafluoronaphthalen-2-yl)acetic acid

C12H3F11O2 — CID 125484012

IUPAC2-(1,3,4,5,5,6,6,7,7,8,8-undecafluoronaphthalen-2-yl)acetic acid
SMILESO=C(O)Cc1c(F)c(F)c2c(c1F)C(F)(F)C(F)(F)C(F)(F)C2(F)F
InChIInChI=1S/C12H3F11O2/c13-6-2(1-3(24)25)7(14)8(15)5-4(6)9(16,17)11(20,21)12(22,23)10(5,18)19/h1H2,(H,24,25)
InChIKeyUQAQKTXQQXLNPF-UHFFFAOYSA-N
MW388.13 g/mol
LogP4.20
Rot. Bonds2

About 2-(1,3,4,5,5,6,6,7,7,8,8-undecafluoronaphthalen-2-yl)acetic acid

2-(1,3,4,5,5,6,6,7,7,8,8-undecafluoronaphthalen-2-yl)acetic acid (PubChem CID 125484012) has the molecular formula C12H3F11O2 and a molecular weight of 388.13 g/mol. Its IUPAC name is 2-(1,3,4,5,5,6,6,7,7,8,8-undecafluoronaphthalen-2-yl)acetic acid.

Molecular Properties

Compound Name2-(1,3,4,5,5,6,6,7,7,8,8-undecafluoronaphthalen-2-yl)acetic acid
PubChem CID125484012
Molecular FormulaC12H3F11O2
Molecular Weight388.13 g/mol
Exact Mass388.00
IUPAC Name2-(1,3,4,5,5,6,6,7,7,8,8-undecafluoronaphthalen-2-yl)acetic acid
SMILESO=C(O)Cc1c(F)c(F)c2c(c1F)C(F)(F)C(F)(F)C(F)(F)C2(F)F
InChIInChI=1S/C12H3F11O2/c13-6-2(1-3(24)25)7(14)8(15)5-4(6)9(16,17)11(20,21)12(22,23)10(5,18)19/h1H2,(H,24,25)
InChIKeyUQAQKTXQQXLNPF-UHFFFAOYSA-N
XLogP4.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.13
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-(5,6,7,8-Tetrahydronaphthalen-2-yl)acetic acid
CID 228527
2,3,5,6-Tetrafluoro-4-(trifluoromethyl)phenylacetic acid
CID 283339
1,3,4,5,6,7,8-Heptafluoronaphthalene-2-carboxylic acid
CID 297544
2,2-Difluoro-2-(naphthalen-2-yl)acetic acid
CID 12585551
2,4-Bis(trifluoromethyl)phenylacetic acid
CID 2736172
2,5-Bis(trifluoromethyl)phenylacetic acid
CID 2773201
(2~{R})-2-[4-(3-fluoranyl-4-methyl-phenyl)-3-(trifluoromethyl)phenyl]butanoic acid
CID 166638136
2-[4-(3-Fluoro-4-methylphenyl)-3-(trifluoromethyl)phenyl]butanoic acid
CID 172460076
2-[4-[3,4-Bis(trifluoromethyl)phenyl]phenyl]acetic acid
CID 177379480
2-[4-[3-Fluoro-5-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 177379484
2-Naphthaleneacetic acid, 6-fluoro-
CID 20335140
2,2-Bis(2,3,4,5,6-pentafluorophenyl)acetic acid
CID 12571911

Frequently Asked Questions

What is the IUPAC name of 2-(1,3,4,5,5,6,6,7,7,8,8-undecafluoronaphthalen-2-yl)acetic acid?
The IUPAC name of 2-(1,3,4,5,5,6,6,7,7,8,8-undecafluoronaphthalen-2-yl)acetic acid (CID 125484012) is 2-(1,3,4,5,5,6,6,7,7,8,8-undecafluoronaphthalen-2-yl)acetic acid.
What is the SMILES notation for 2-(1,3,4,5,5,6,6,7,7,8,8-undecafluoronaphthalen-2-yl)acetic acid?
The canonical SMILES for 2-(1,3,4,5,5,6,6,7,7,8,8-undecafluoronaphthalen-2-yl)acetic acid is O=C(O)Cc1c(F)c(F)c2c(c1F)C(F)(F)C(F)(F)C(F)(F)C2(F)F.
What is the InChIKey of 2-(1,3,4,5,5,6,6,7,7,8,8-undecafluoronaphthalen-2-yl)acetic acid?
The InChIKey is UQAQKTXQQXLNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3F11O2/c13-6-2(1-3(24)25)7(14)8(15)5-4(6)9(16,17)11(20,21)12(22,23)10(5,18)19/h1H2,(H,24,25).
What are the key properties of 2-(1,3,4,5,5,6,6,7,7,8,8-undecafluoronaphthalen-2-yl)acetic acid?
2-(1,3,4,5,5,6,6,7,7,8,8-undecafluoronaphthalen-2-yl)acetic acid has a molecular weight of 388.13 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,4,5,5,6,6,7,7,8,8-undecafluoronaphthalen-2-yl)acetic acid is sourced from PubChem (CID 125484012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).