1-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene

C14H4ClF17 — CID 10649896

IUPAC1-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(Cl)cc1
InChIInChI=1S/C14H4ClF17/c15-6-3-1-5(2-4-6)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)32/h1-4H
InChIKeyNGJWBNSYSZVWGE-UHFFFAOYSA-N
MW530.61 g/mol
LogP7.81
Rot. Bonds7

About 1-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene

1-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene (PubChem CID 10649896) has the molecular formula C14H4ClF17 and a molecular weight of 530.61 g/mol. Its IUPAC name is 1-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene
PubChem CID10649896
Molecular FormulaC14H4ClF17
Molecular Weight530.61 g/mol
Exact Mass529.97
IUPAC Name1-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(Cl)cc1
InChIInChI=1S/C14H4ClF17/c15-6-3-1-5(2-4-6)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)32/h1-4H
InChIKeyNGJWBNSYSZVWGE-UHFFFAOYSA-N
XLogP7.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.61
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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diphenyl-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]phosphane
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CID 164677102
N-methyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline
CID 71605503
1-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylselanyl)benzene
CID 177256158
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CID 101091343
[2,3-bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]phenyl]phosphane
CID 87303958
4-[4-[bis(4-pyridin-4-ylphenyl)-[4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]phenyl]methyl]phenyl]pyridine
CID 168800374
chloromethane;1-chloro-4-(trifluoromethyl)benzene
CID 162019017
[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-phenyldiazene
CID 175052241
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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene?
The IUPAC name of 1-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene (CID 10649896) is 1-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene.
What is the SMILES notation for 1-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene?
The canonical SMILES for 1-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene?
The InChIKey is NGJWBNSYSZVWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H4ClF17/c15-6-3-1-5(2-4-6)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)32/h1-4H.
What are the key properties of 1-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene?
1-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene has a molecular weight of 530.61 g/mol, XLogP of 7.81, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene is sourced from PubChem (CID 10649896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).