N-(4-chloro-2-fluorophenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide

C13H4ClF12NO — CID 3487315

IUPACN-(4-chloro-2-fluorophenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C13H4ClF12NO/c14-4-1-2-6(5(15)3-4)27-7(28)8(16)9(17,18)11(21,22)13(25,26)12(23,24)10(8,19)20/h1-3H,(H,27,28)
InChIKeyGSWMPEHAOMEYNQ-UHFFFAOYSA-N
MW453.61 g/mol
LogP5.32
Rot. Bonds2

About N-(4-chloro-2-fluorophenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide

N-(4-chloro-2-fluorophenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide (PubChem CID 3487315) has the molecular formula C13H4ClF12NO and a molecular weight of 453.61 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide
PubChem CID3487315
Molecular FormulaC13H4ClF12NO
Molecular Weight453.61 g/mol
Exact Mass452.98
IUPAC NameN-(4-chloro-2-fluorophenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C13H4ClF12NO/c14-4-1-2-6(5(15)3-4)27-7(28)8(16)9(17,18)11(21,22)13(25,26)12(23,24)10(8,19)20/h1-3H,(H,27,28)
InChIKeyGSWMPEHAOMEYNQ-UHFFFAOYSA-N
XLogP5.32
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.61
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chloro-2-fluorophenyl)carbamoyl]cyclopropane-1-carbonyl chloride
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N-(4-chloro-2-fluorophenyl)acetamide;hydrochloride
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CID 109374324

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide (CID 3487315) is N-(4-chloro-2-fluorophenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide is O=C(Nc1ccc(Cl)cc1F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide?
The InChIKey is GSWMPEHAOMEYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4ClF12NO/c14-4-1-2-6(5(15)3-4)27-7(28)8(16)9(17,18)11(21,22)13(25,26)12(23,24)10(8,19)20/h1-3H,(H,27,28).
What are the key properties of N-(4-chloro-2-fluorophenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide?
N-(4-chloro-2-fluorophenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide has a molecular weight of 453.61 g/mol, XLogP of 5.32, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide is sourced from PubChem (CID 3487315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).