2,2-dichloro-2-(1,1,2,2,3,3,4,6,7-nonafluoroinden-5-yl)acetic acid

C11HCl2F9O2 — CID 125484122

IUPAC2,2-dichloro-2-(1,1,2,2,3,3,4,6,7-nonafluoroinden-5-yl)acetic acid
SMILESO=C(O)C(Cl)(Cl)c1c(F)c(F)c2c(c1F)C(F)(F)C(F)(F)C2(F)F
InChIInChI=1S/C11HCl2F9O2/c12-8(13,7(23)24)3-4(14)1-2(5(15)6(3)16)10(19,20)11(21,22)9(1,17)18/h(H,23,24)
InChIKeyYHTGIEWAKVMNAD-UHFFFAOYSA-N
MW407.02 g/mol
LogP4.65
Rot. Bonds2

About 2,2-dichloro-2-(1,1,2,2,3,3,4,6,7-nonafluoroinden-5-yl)acetic acid

2,2-dichloro-2-(1,1,2,2,3,3,4,6,7-nonafluoroinden-5-yl)acetic acid (PubChem CID 125484122) has the molecular formula C11HCl2F9O2 and a molecular weight of 407.02 g/mol. Its IUPAC name is 2,2-dichloro-2-(1,1,2,2,3,3,4,6,7-nonafluoroinden-5-yl)acetic acid.

Molecular Properties

Compound Name2,2-dichloro-2-(1,1,2,2,3,3,4,6,7-nonafluoroinden-5-yl)acetic acid
PubChem CID125484122
Molecular FormulaC11HCl2F9O2
Molecular Weight407.02 g/mol
Exact Mass405.92
IUPAC Name2,2-dichloro-2-(1,1,2,2,3,3,4,6,7-nonafluoroinden-5-yl)acetic acid
SMILESO=C(O)C(Cl)(Cl)c1c(F)c(F)c2c(c1F)C(F)(F)C(F)(F)C2(F)F
InChIInChI=1S/C11HCl2F9O2/c12-8(13,7(23)24)3-4(14)1-2(5(15)6(3)16)10(19,20)11(21,22)9(1,17)18/h(H,23,24)
InChIKeyYHTGIEWAKVMNAD-UHFFFAOYSA-N
XLogP4.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.02
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(Nonafluoroindan-5-yl)acetic acid
CID 125483924
2,2-Dichloro-2-(undecafluoro-1,2,3,4-tetrahydronaphthalen-6-yl)acetic acid
CID 129743712
2,2-Dichloro-2-(heptafluoro-1,2-dihydrocyclobutabenzen-4-yl)acetic acid
CID 129743856
Dichloro(heptafluoronaphthalen-2-yl)acetic acid
CID 129759026
Dichloro(6,7-dichloro-1,3,4,5,5,6,7,8,8-nona-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl)acetic acid
CID 132276227

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-2-(1,1,2,2,3,3,4,6,7-nonafluoroinden-5-yl)acetic acid?
The IUPAC name of 2,2-dichloro-2-(1,1,2,2,3,3,4,6,7-nonafluoroinden-5-yl)acetic acid (CID 125484122) is 2,2-dichloro-2-(1,1,2,2,3,3,4,6,7-nonafluoroinden-5-yl)acetic acid.
What is the SMILES notation for 2,2-dichloro-2-(1,1,2,2,3,3,4,6,7-nonafluoroinden-5-yl)acetic acid?
The canonical SMILES for 2,2-dichloro-2-(1,1,2,2,3,3,4,6,7-nonafluoroinden-5-yl)acetic acid is O=C(O)C(Cl)(Cl)c1c(F)c(F)c2c(c1F)C(F)(F)C(F)(F)C2(F)F.
What is the InChIKey of 2,2-dichloro-2-(1,1,2,2,3,3,4,6,7-nonafluoroinden-5-yl)acetic acid?
The InChIKey is YHTGIEWAKVMNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11HCl2F9O2/c12-8(13,7(23)24)3-4(14)1-2(5(15)6(3)16)10(19,20)11(21,22)9(1,17)18/h(H,23,24).
What are the key properties of 2,2-dichloro-2-(1,1,2,2,3,3,4,6,7-nonafluoroinden-5-yl)acetic acid?
2,2-dichloro-2-(1,1,2,2,3,3,4,6,7-nonafluoroinden-5-yl)acetic acid has a molecular weight of 407.02 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-2-(1,1,2,2,3,3,4,6,7-nonafluoroinden-5-yl)acetic acid is sourced from PubChem (CID 125484122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).