3-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)benzoyl chloride

C13H3Cl2F13O2 — CID 19913440

IUPAC3-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)benzoyl chloride
SMILESO=C(Cl)c1ccc(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C13H3Cl2F13O2/c14-5-3-4(7(15)29)1-2-6(5)30-13(27,28)11(22,23)9(18,19)8(16,17)10(20,21)12(24,25)26/h1-3H
InChIKeyOOSVQONCMABNOH-UHFFFAOYSA-N
MW509.05 g/mol
LogP6.79
Rot. Bonds7

About 3-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)benzoyl chloride

3-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)benzoyl chloride (PubChem CID 19913440) has the molecular formula C13H3Cl2F13O2 and a molecular weight of 509.05 g/mol. Its IUPAC name is 3-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)benzoyl chloride.

Molecular Properties

Compound Name3-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)benzoyl chloride
PubChem CID19913440
Molecular FormulaC13H3Cl2F13O2
Molecular Weight509.05 g/mol
Exact Mass507.93
IUPAC Name3-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)benzoyl chloride
SMILESO=C(Cl)c1ccc(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C13H3Cl2F13O2/c14-5-3-4(7(15)29)1-2-6(5)30-13(27,28)11(22,23)9(18,19)8(16,17)10(20,21)12(24,25)26/h1-3H
InChIKeyOOSVQONCMABNOH-UHFFFAOYSA-N
XLogP6.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.05
LogP ≤ 56.79
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

3-chloro-4-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)benzoic acid
CID 54355557
3-chloro-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]benzoyl chloride
CID 21463663
1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone
CID 171367561
5-(1,1,2,2,3,3,3-heptafluoropropoxy)benzene-1,3-dicarbonyl chloride
CID 139767861
2-[3-chloro-4-(trifluoromethoxy)benzoyl]cyclopropane-1-carboxylic acid
CID 123398420
5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzene-1,3-dicarbonyl chloride
CID 101056240
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
cesium 3-(2,4-dichlorophenoxy)-2,2,3,3-tetrafluoropropanoate
CID 134828496
4-cyano-3-(trifluoromethoxy)benzoyl chloride
CID 171028559
1-(3-chloro-4-methylphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
CID 146005832
4-tert-butyl-3-chlorobenzoyl chloride
CID 71365749
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl 4-hydroxybenzoate
CID 54161134

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)benzoyl chloride?
The IUPAC name of 3-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)benzoyl chloride (CID 19913440) is 3-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)benzoyl chloride.
What is the SMILES notation for 3-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)benzoyl chloride?
The canonical SMILES for 3-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)benzoyl chloride is O=C(Cl)c1ccc(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)benzoyl chloride?
The InChIKey is OOSVQONCMABNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H3Cl2F13O2/c14-5-3-4(7(15)29)1-2-6(5)30-13(27,28)11(22,23)9(18,19)8(16,17)10(20,21)12(24,25)26/h1-3H.
What are the key properties of 3-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)benzoyl chloride?
3-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)benzoyl chloride has a molecular weight of 509.05 g/mol, XLogP of 6.79, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)benzoyl chloride is sourced from PubChem (CID 19913440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).