methyl 2-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)benzoate

C15H13F9O3 — CID 156765270

IUPACmethyl 2-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)benzoate
SMILESCOC(=O)c1ccccc1C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC
InChIInChI=1S/C15H13F9O3/c1-26-10(8-5-3-4-6-9(8)11(25)27-2)7-12(16,17)13(18,19)14(20,21)15(22,23)24/h3-6,10H,7H2,1-2H3
InChIKeyWNRHZXPBRPKTBZ-UHFFFAOYSA-N
MW412.25 g/mol
LogP5.02
Rot. Bonds7

About methyl 2-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)benzoate

methyl 2-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)benzoate (PubChem CID 156765270) has the molecular formula C15H13F9O3 and a molecular weight of 412.25 g/mol. Its IUPAC name is methyl 2-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)benzoate
PubChem CID156765270
Molecular FormulaC15H13F9O3
Molecular Weight412.25 g/mol
Exact Mass412.07
IUPAC Namemethyl 2-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)benzoate
SMILESCOC(=O)c1ccccc1C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC
InChIInChI=1S/C15H13F9O3/c1-26-10(8-5-3-4-6-9(8)11(25)27-2)7-12(16,17)13(18,19)14(20,21)15(22,23)24/h3-6,10H,7H2,1-2H3
InChIKeyWNRHZXPBRPKTBZ-UHFFFAOYSA-N
XLogP5.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.25
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)benzoate with MolForge

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Related Compounds

1-methyl-2-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene
CID 156763110
1-iodo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)benzene
CID 156764159
1-butan-2-yl-2-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene
CID 156763827
1-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)-2-propan-2-yloxybenzene
CID 156763329
1-[2-[3,4,4,4-tetrafluoro-1-methoxy-3-(trifluoromethyl)butyl]phenyl]ethanone
CID 156764400
1-[(2-methylpropan-2-yl)oxy]-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-methoxynonyl)benzene
CID 156763785
1-butoxy-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-methoxydecyl)benzene
CID 156763900
methyl 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]benzoate
CID 171311860
methyl 2-(5,5,6,6,7,7,8,8,8-nonafluorooct-1-ynyl)benzoate
CID 153324368
methyl 2-(2,2,3,3,4,4,4-heptafluorobutanoyl)benzoate
CID 146010980
[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)phenyl] acetate
CID 156765080
methyl 2-[(1S)-1-amino-2-fluoroethyl]benzoate
CID 171211043

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)benzoate?
The IUPAC name of methyl 2-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)benzoate (CID 156765270) is methyl 2-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)benzoate.
What is the SMILES notation for methyl 2-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)benzoate?
The canonical SMILES for methyl 2-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)benzoate is COC(=O)c1ccccc1C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC.
What is the InChIKey of methyl 2-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)benzoate?
The InChIKey is WNRHZXPBRPKTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F9O3/c1-26-10(8-5-3-4-6-9(8)11(25)27-2)7-12(16,17)13(18,19)14(20,21)15(22,23)24/h3-6,10H,7H2,1-2H3.
What are the key properties of methyl 2-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)benzoate?
methyl 2-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)benzoate has a molecular weight of 412.25 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)benzoate is sourced from PubChem (CID 156765270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).