5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzene-1,3-dicarbonyl chloride

C15H3Cl2F15O2 — CID 101056240

IUPAC5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzene-1,3-dicarbonyl chloride
SMILESO=C(Cl)c1cc(C(=O)Cl)cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C15H3Cl2F15O2/c16-7(33)4-1-5(8(17)34)3-6(2-4)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h1-3H
InChIKeyDOAZFULXVHRLCH-UHFFFAOYSA-N
MW571.06 g/mol
LogP7.28
Rot. Bonds8

About 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzene-1,3-dicarbonyl chloride

5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzene-1,3-dicarbonyl chloride (PubChem CID 101056240) has the molecular formula C15H3Cl2F15O2 and a molecular weight of 571.06 g/mol. Its IUPAC name is 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzene-1,3-dicarbonyl chloride.

Molecular Properties

Compound Name5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzene-1,3-dicarbonyl chloride
PubChem CID101056240
Molecular FormulaC15H3Cl2F15O2
Molecular Weight571.06 g/mol
Exact Mass569.93
IUPAC Name5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzene-1,3-dicarbonyl chloride
SMILESO=C(Cl)c1cc(C(=O)Cl)cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C15H3Cl2F15O2/c16-7(33)4-1-5(8(17)34)3-6(2-4)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h1-3H
InChIKeyDOAZFULXVHRLCH-UHFFFAOYSA-N
XLogP7.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.06
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene-1,3-dicarbonyl chloride
CID 101055893
5-(1,1,2,2,3,3,3-heptafluoropropoxy)benzene-1,3-dicarbonyl chloride
CID 139767861
methyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzoate
CID 71320857
3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)aniline;trifluoromethanesulfonic acid
CID 16657962
1,1,1,3,3,3-hexafluoro-2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol
CID 13212498
4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)benzenesulfonyl chloride
CID 45379920
3,5-bis(1,1,2,2,3,3,3-heptafluoropropyl)benzenesulfonic acid
CID 20621966
benzene-1,3,5-tricarbonyl chloride;cyclohexane
CID 174669579
3-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)benzoyl chloride
CID 19913440
1-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene
CID 10649896
1-[3,5-bis(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
CID 146008670
3-bromo-2-hydroxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzaldehyde
CID 146627724

Frequently Asked Questions

What is the IUPAC name of 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzene-1,3-dicarbonyl chloride?
The IUPAC name of 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzene-1,3-dicarbonyl chloride (CID 101056240) is 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzene-1,3-dicarbonyl chloride.
What is the SMILES notation for 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzene-1,3-dicarbonyl chloride?
The canonical SMILES for 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzene-1,3-dicarbonyl chloride is O=C(Cl)c1cc(C(=O)Cl)cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzene-1,3-dicarbonyl chloride?
The InChIKey is DOAZFULXVHRLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H3Cl2F15O2/c16-7(33)4-1-5(8(17)34)3-6(2-4)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h1-3H.
What are the key properties of 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzene-1,3-dicarbonyl chloride?
5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzene-1,3-dicarbonyl chloride has a molecular weight of 571.06 g/mol, XLogP of 7.28, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzene-1,3-dicarbonyl chloride is sourced from PubChem (CID 101056240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).