1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-heptadecafluoronaphthalene-1-carboxylic acid

C11HF17O2 — CID 19382044

IUPAC1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-heptadecafluoronaphthalene-1-carboxylic acid
SMILESO=C(O)C1(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C12F
InChIInChI=1S/C11HF17O2/c12-2(1(29)30)3(13)4(14,7(19,20)9(23,24)5(2,15)16)8(21,22)11(27,28)10(25,26)6(3,17)18/h(H,29,30)
InChIKeyRPCJUZVLLKTWTL-UHFFFAOYSA-N
MW488.09 g/mol
LogP4.67
Rot. Bonds1

About 1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-heptadecafluoronaphthalene-1-carboxylic acid

1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-heptadecafluoronaphthalene-1-carboxylic acid (PubChem CID 19382044) has the molecular formula C11HF17O2 and a molecular weight of 488.09 g/mol. Its IUPAC name is 1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-heptadecafluoronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-heptadecafluoronaphthalene-1-carboxylic acid
PubChem CID19382044
Molecular FormulaC11HF17O2
Molecular Weight488.09 g/mol
Exact Mass487.97
IUPAC Name1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-heptadecafluoronaphthalene-1-carboxylic acid
SMILESO=C(O)C1(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C12F
InChIInChI=1S/C11HF17O2/c12-2(1(29)30)3(13)4(14,7(19,20)9(23,24)5(2,15)16)8(21,22)11(27,28)10(25,26)6(3,17)18/h(H,29,30)
InChIKeyRPCJUZVLLKTWTL-UHFFFAOYSA-N
XLogP4.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.09
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-heptadecafluoronaphthalene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-heptadecafluoronaphthalene-1-carbonyl bromide
CID 139893717
1,2,2,3,3,4,4,5,5-nonafluorocyclopentane-1-carbonyl chloride
CID 141293641
1-amino-2,2,3,3,4,4,5,5,6,6-decafluorocyclohexane-1-carboxylic acid
CID 174986049
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15-triacontafluorocyclopentadecane
CID 162355786
(1S)-2,2-difluoro-1-methylcyclopropane-1-carboxylic acid
CID 86313116
2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)acetic acid
CID 19895197
2,2,3,3,4,4,5,5,6,6-decafluorocyclohexane-1,1-dicarbonyl fluoride
CID 88638074
(4aR,8S,8aS)-1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8a-heptadecafluoro-8-methylnaphthalene
CID 98117240
1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-octadecafluoronaphthalene;1,2-dichloroethane;trihydrofluoride
CID 173434972
2-(2,2,3,3,4,4,5,5-octafluoro-1-hydroxycyclopentyl)acetic acid
CID 154143640
ethane;3-fluoroazetidine-3-carboxylic acid
CID 144523535
(1S,3S,5S,6S)-1,2,2,3,4,4,5,6,7,7-decafluorotricyclo[3.2.0.03,6]heptane
CID 10446006

Frequently Asked Questions

What is the IUPAC name of 1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-heptadecafluoronaphthalene-1-carboxylic acid?
The IUPAC name of 1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-heptadecafluoronaphthalene-1-carboxylic acid (CID 19382044) is 1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-heptadecafluoronaphthalene-1-carboxylic acid.
What is the SMILES notation for 1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-heptadecafluoronaphthalene-1-carboxylic acid?
The canonical SMILES for 1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-heptadecafluoronaphthalene-1-carboxylic acid is O=C(O)C1(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C12F.
What is the InChIKey of 1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-heptadecafluoronaphthalene-1-carboxylic acid?
The InChIKey is RPCJUZVLLKTWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11HF17O2/c12-2(1(29)30)3(13)4(14,7(19,20)9(23,24)5(2,15)16)8(21,22)11(27,28)10(25,26)6(3,17)18/h(H,29,30).
What are the key properties of 1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-heptadecafluoronaphthalene-1-carboxylic acid?
1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-heptadecafluoronaphthalene-1-carboxylic acid has a molecular weight of 488.09 g/mol, XLogP of 4.67, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-heptadecafluoronaphthalene-1-carboxylic acid is sourced from PubChem (CID 19382044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).