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

C14H7F13O2 — CID 71320857

IUPACmethyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C14H7F13O2/c1-29-8(28)6-2-4-7(5-3-6)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h2-5H,1H3
InChIKeyQVUYRKNELWYRPV-UHFFFAOYSA-N
MW454.18 g/mol
LogP5.67
Rot. Bonds6

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

methyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzoate (PubChem CID 71320857) has the molecular formula C14H7F13O2 and a molecular weight of 454.18 g/mol. Its IUPAC name is methyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzoate
PubChem CID71320857
Molecular FormulaC14H7F13O2
Molecular Weight454.18 g/mol
Exact Mass454.02
IUPAC Namemethyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C14H7F13O2/c1-29-8(28)6-2-4-7(5-3-6)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h2-5H,1H3
InChIKeyQVUYRKNELWYRPV-UHFFFAOYSA-N
XLogP5.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.18
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoate
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ethane;methyl 4-(1,1-difluoro-2-methoxy-2-oxoethyl)benzoate
CID 143517115
methyl 4-(2,2,3,3,4,4,4-heptafluorobutanoyl)benzoate
CID 146011064
(4-cyanophenyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzoate
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methyl 4-(1,1-difluoropropyl)benzoate
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methyl 2-iodo-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)quinoxaline-6-carboxylate
CID 132819465
methyl 4-[(2R,3R)-2,3-dihydroxy-3-(4-methoxycarbonylphenyl)butan-2-yl]benzoate
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(E)-1,3-bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]prop-2-en-1-one
CID 134868240
[4-[[4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzoyl]oxyphenyl]iminomethyl]phenyl] 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzoate
CID 101009620
methyl 4-(2-aminopropan-2-yl)benzoate;hydrochloride
CID 75365746
methyl 4-[2-(hydroxyamino)propan-2-yl]benzoate
CID 10330711
CID 67391169
CID 67391169

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzoate?
The IUPAC name of methyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzoate (CID 71320857) is methyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzoate.
What is the SMILES notation for methyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzoate?
The canonical SMILES for methyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzoate is COC(=O)c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of methyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzoate?
The InChIKey is QVUYRKNELWYRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F13O2/c1-29-8(28)6-2-4-7(5-3-6)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h2-5H,1H3.
What are the key properties of methyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzoate?
methyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzoate has a molecular weight of 454.18 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzoate is sourced from PubChem (CID 71320857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).