1-chloro-3-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene

C15H12ClF11O — CID 156763952

IUPAC1-chloro-3-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene
SMILESCOC(C)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1cccc(Cl)c1
InChIInChI=1S/C15H12ClF11O/c1-10(28-2,8-4-3-5-9(16)6-8)7-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)27/h3-6H,7H2,1-2H3
InChIKeyMJMJBKRPCWKIAI-UHFFFAOYSA-N
MW452.69 g/mol
LogP6.70
Rot. Bonds7

About 1-chloro-3-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene

1-chloro-3-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene (PubChem CID 156763952) has the molecular formula C15H12ClF11O and a molecular weight of 452.69 g/mol. Its IUPAC name is 1-chloro-3-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene.

Molecular Properties

Compound Name1-chloro-3-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene
PubChem CID156763952
Molecular FormulaC15H12ClF11O
Molecular Weight452.69 g/mol
Exact Mass452.04
IUPAC Name1-chloro-3-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene
SMILESCOC(C)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1cccc(Cl)c1
InChIInChI=1S/C15H12ClF11O/c1-10(28-2,8-4-3-5-9(16)6-8)7-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)27/h3-6H,7H2,1-2H3
InChIKeyMJMJBKRPCWKIAI-UHFFFAOYSA-N
XLogP6.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.69
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene
CID 156763353
(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene
CID 156765058
N,N-dimethyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)aniline
CID 156763948
3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-methoxyundecan-2-yl)benzonitrile
CID 156765174
1-ethyl-3-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene
CID 156764847
1-(2-methylpropoxy)-3-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene
CID 156763335
ethyl 3-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzoate
CID 156763351
ethyl 3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methoxydecan-2-yl)benzoate
CID 156764366
1-chloro-2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methoxydecan-2-yl)benzene
CID 156764253
1-(3-chlorophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol
CID 162347445
1-methyl-3-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene
CID 156765438
1-iodo-4-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene
CID 156763960

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene?
The IUPAC name of 1-chloro-3-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene (CID 156763952) is 1-chloro-3-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene.
What is the SMILES notation for 1-chloro-3-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene?
The canonical SMILES for 1-chloro-3-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene is COC(C)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1cccc(Cl)c1.
What is the InChIKey of 1-chloro-3-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene?
The InChIKey is MJMJBKRPCWKIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF11O/c1-10(28-2,8-4-3-5-9(16)6-8)7-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)27/h3-6H,7H2,1-2H3.
What are the key properties of 1-chloro-3-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene?
1-chloro-3-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene has a molecular weight of 452.69 g/mol, XLogP of 6.70, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene is sourced from PubChem (CID 156763952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).