N-[4-chloro-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]-2,2,3,3,4,4,4-heptafluorobutanamide

C14H5ClF14N2O2 — CID 91725178

IUPACN-[4-chloro-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESO=C(Nc1ccc(Cl)cc1NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H5ClF14N2O2/c15-4-1-2-5(30-7(32)9(16,17)11(20,21)13(24,25)26)6(3-4)31-8(33)10(18,19)12(22,23)14(27,28)29/h1-3H,(H,30,32)(H,31,33)
InChIKeyAOFMAGHWGJVFJD-UHFFFAOYSA-N
MW534.63 g/mol
LogP5.88
Rot. Bonds6

About N-[4-chloro-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]-2,2,3,3,4,4,4-heptafluorobutanamide

N-[4-chloro-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]-2,2,3,3,4,4,4-heptafluorobutanamide (PubChem CID 91725178) has the molecular formula C14H5ClF14N2O2 and a molecular weight of 534.63 g/mol. Its IUPAC name is N-[4-chloro-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]-2,2,3,3,4,4,4-heptafluorobutanamide.

Molecular Properties

Compound NameN-[4-chloro-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]-2,2,3,3,4,4,4-heptafluorobutanamide
PubChem CID91725178
Molecular FormulaC14H5ClF14N2O2
Molecular Weight534.63 g/mol
Exact Mass533.98
IUPAC NameN-[4-chloro-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESO=C(Nc1ccc(Cl)cc1NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H5ClF14N2O2/c15-4-1-2-5(30-7(32)9(16,17)11(20,21)13(24,25)26)6(3-4)31-8(33)10(18,19)12(22,23)14(27,28)29/h1-3H,(H,30,32)(H,31,33)
InChIKeyAOFMAGHWGJVFJD-UHFFFAOYSA-N
XLogP5.88
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.63
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 4152473
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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The IUPAC name of N-[4-chloro-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]-2,2,3,3,4,4,4-heptafluorobutanamide (CID 91725178) is N-[4-chloro-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]-2,2,3,3,4,4,4-heptafluorobutanamide.
What is the SMILES notation for N-[4-chloro-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The canonical SMILES for N-[4-chloro-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]-2,2,3,3,4,4,4-heptafluorobutanamide is O=C(Nc1ccc(Cl)cc1NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-[4-chloro-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The InChIKey is AOFMAGHWGJVFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5ClF14N2O2/c15-4-1-2-5(30-7(32)9(16,17)11(20,21)13(24,25)26)6(3-4)31-8(33)10(18,19)12(22,23)14(27,28)29/h1-3H,(H,30,32)(H,31,33).
What are the key properties of N-[4-chloro-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]-2,2,3,3,4,4,4-heptafluorobutanamide?
N-[4-chloro-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]-2,2,3,3,4,4,4-heptafluorobutanamide has a molecular weight of 534.63 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]-2,2,3,3,4,4,4-heptafluorobutanamide is sourced from PubChem (CID 91725178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).