4-(1,1,2,2,2-pentafluoroethoxy)aniline;[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanamine

C17H14F10N2O2 — CID 161101779

IUPAC4-(1,1,2,2,2-pentafluoroethoxy)aniline;[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanamine
SMILESNCc1ccc(OC(F)(F)C(F)(F)F)cc1.Nc1ccc(OC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C9H8F5NO.C8H6F5NO/c10-8(11,12)9(13,14)16-7-3-1-6(5-15)2-4-7;9-7(10,11)8(12,13)15-6-3-1-5(14)2-4-6/h1-4H,5,15H2;1-4H,14H2
InChIKeyUINJQHLAPAWKGQ-UHFFFAOYSA-N
MW468.29 g/mol
LogP5.48
Rot. Bonds5

About 4-(1,1,2,2,2-pentafluoroethoxy)aniline;[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanamine

4-(1,1,2,2,2-pentafluoroethoxy)aniline;[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanamine (PubChem CID 161101779) has the molecular formula C17H14F10N2O2 and a molecular weight of 468.29 g/mol. Its IUPAC name is 4-(1,1,2,2,2-pentafluoroethoxy)aniline;[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanamine.

Molecular Properties

Compound Name4-(1,1,2,2,2-pentafluoroethoxy)aniline;[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanamine
PubChem CID161101779
Molecular FormulaC17H14F10N2O2
Molecular Weight468.29 g/mol
Exact Mass468.09
IUPAC Name4-(1,1,2,2,2-pentafluoroethoxy)aniline;[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanamine
SMILESNCc1ccc(OC(F)(F)C(F)(F)F)cc1.Nc1ccc(OC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C9H8F5NO.C8H6F5NO/c10-8(11,12)9(13,14)16-7-3-1-6(5-15)2-4-7;9-7(10,11)8(12,13)15-6-3-1-5(14)2-4-6/h1-4H,5,15H2;1-4H,14H2
InChIKeyUINJQHLAPAWKGQ-UHFFFAOYSA-N
XLogP5.48
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.29
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1,2,2,2-pentafluoroethoxy)aniline;[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanamine?
The IUPAC name of 4-(1,1,2,2,2-pentafluoroethoxy)aniline;[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanamine (CID 161101779) is 4-(1,1,2,2,2-pentafluoroethoxy)aniline;[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanamine.
What is the SMILES notation for 4-(1,1,2,2,2-pentafluoroethoxy)aniline;[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanamine?
The canonical SMILES for 4-(1,1,2,2,2-pentafluoroethoxy)aniline;[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanamine is NCc1ccc(OC(F)(F)C(F)(F)F)cc1.Nc1ccc(OC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 4-(1,1,2,2,2-pentafluoroethoxy)aniline;[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanamine?
The InChIKey is UINJQHLAPAWKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F5NO.C8H6F5NO/c10-8(11,12)9(13,14)16-7-3-1-6(5-15)2-4-7;9-7(10,11)8(12,13)15-6-3-1-5(14)2-4-6/h1-4H,5,15H2;1-4H,14H2.
What are the key properties of 4-(1,1,2,2,2-pentafluoroethoxy)aniline;[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanamine?
4-(1,1,2,2,2-pentafluoroethoxy)aniline;[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanamine has a molecular weight of 468.29 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,2,2,2-pentafluoroethoxy)aniline;[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanamine is sourced from PubChem (CID 161101779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).