4-(3,3,4,4,4-pentafluorobutan-2-yloxy)benzonitrile;[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]methanamine

C22H20F10N2O2 — CID 159812458

IUPAC4-(3,3,4,4,4-pentafluorobutan-2-yloxy)benzonitrile;[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]methanamine
SMILESCC(Oc1ccc(C#N)cc1)C(F)(F)C(F)(F)F.CC(Oc1ccc(CN)cc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H12F5NO.C11H8F5NO/c2*1-7(10(12,13)11(14,15)16)18-9-4-2-8(6-17)3-5-9/h2-5,7H,6,17H2,1H3;2-5,7H,1H3
InChIKeyNLEVUPFYUGTPSP-UHFFFAOYSA-N
MW534.39 g/mol
LogP6.63
Rot. Bonds7

About 4-(3,3,4,4,4-pentafluorobutan-2-yloxy)benzonitrile;[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]methanamine

4-(3,3,4,4,4-pentafluorobutan-2-yloxy)benzonitrile;[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]methanamine (PubChem CID 159812458) has the molecular formula C22H20F10N2O2 and a molecular weight of 534.39 g/mol. Its IUPAC name is 4-(3,3,4,4,4-pentafluorobutan-2-yloxy)benzonitrile;[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]methanamine.

Molecular Properties

Compound Name4-(3,3,4,4,4-pentafluorobutan-2-yloxy)benzonitrile;[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]methanamine
PubChem CID159812458
Molecular FormulaC22H20F10N2O2
Molecular Weight534.39 g/mol
Exact Mass534.14
IUPAC Name4-(3,3,4,4,4-pentafluorobutan-2-yloxy)benzonitrile;[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]methanamine
SMILESCC(Oc1ccc(C#N)cc1)C(F)(F)C(F)(F)F.CC(Oc1ccc(CN)cc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H12F5NO.C11H8F5NO/c2*1-7(10(12,13)11(14,15)16)18-9-4-2-8(6-17)3-5-9/h2-5,7H,6,17H2,1H3;2-5,7H,1H3
InChIKeyNLEVUPFYUGTPSP-UHFFFAOYSA-N
XLogP6.63
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.39
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(3,3,4,4,4-pentafluorobutan-2-yloxy)benzonitrile;[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3,3,4,4,4-pentafluorobutan-2-yloxy)benzonitrile;[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]methanamine?
The IUPAC name of 4-(3,3,4,4,4-pentafluorobutan-2-yloxy)benzonitrile;[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]methanamine (CID 159812458) is 4-(3,3,4,4,4-pentafluorobutan-2-yloxy)benzonitrile;[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]methanamine.
What is the SMILES notation for 4-(3,3,4,4,4-pentafluorobutan-2-yloxy)benzonitrile;[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]methanamine?
The canonical SMILES for 4-(3,3,4,4,4-pentafluorobutan-2-yloxy)benzonitrile;[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]methanamine is CC(Oc1ccc(C#N)cc1)C(F)(F)C(F)(F)F.CC(Oc1ccc(CN)cc1)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-(3,3,4,4,4-pentafluorobutan-2-yloxy)benzonitrile;[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]methanamine?
The InChIKey is NLEVUPFYUGTPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F5NO.C11H8F5NO/c2*1-7(10(12,13)11(14,15)16)18-9-4-2-8(6-17)3-5-9/h2-5,7H,6,17H2,1H3;2-5,7H,1H3.
What are the key properties of 4-(3,3,4,4,4-pentafluorobutan-2-yloxy)benzonitrile;[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]methanamine?
4-(3,3,4,4,4-pentafluorobutan-2-yloxy)benzonitrile;[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]methanamine has a molecular weight of 534.39 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3,4,4,4-pentafluorobutan-2-yloxy)benzonitrile;[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]methanamine is sourced from PubChem (CID 159812458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).