1-[3,5-bis(trifluoromethyl)phenyl]-N-phenylmethoxyethenamine

C17H13F6NO — CID 57100784

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-N-phenylmethoxyethenamine
SMILESC=C(NOCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H13F6NO/c1-11(24-25-10-12-5-3-2-4-6-12)13-7-14(16(18,19)20)9-15(8-13)17(21,22)23/h2-9,24H,1,10H2
InChIKeyMEHVQTCVYOLDMF-UHFFFAOYSA-N
MW361.29 g/mol
LogP5.42
Rot. Bonds5

About 1-[3,5-bis(trifluoromethyl)phenyl]-N-phenylmethoxyethenamine

1-[3,5-bis(trifluoromethyl)phenyl]-N-phenylmethoxyethenamine (PubChem CID 57100784) has the molecular formula C17H13F6NO and a molecular weight of 361.29 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-N-phenylmethoxyethenamine.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-N-phenylmethoxyethenamine
PubChem CID57100784
Molecular FormulaC17H13F6NO
Molecular Weight361.29 g/mol
Exact Mass361.09
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-N-phenylmethoxyethenamine
SMILESC=C(NOCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H13F6NO/c1-11(24-25-10-12-5-3-2-4-6-12)13-7-14(16(18,19)20)9-15(8-13)17(21,22)23/h2-9,24H,1,10H2
InChIKeyMEHVQTCVYOLDMF-UHFFFAOYSA-N
XLogP5.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.29
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-N-phenylmethoxyethenamine?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-N-phenylmethoxyethenamine (CID 57100784) is 1-[3,5-bis(trifluoromethyl)phenyl]-N-phenylmethoxyethenamine.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-N-phenylmethoxyethenamine?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-N-phenylmethoxyethenamine is C=C(NOCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-N-phenylmethoxyethenamine?
The InChIKey is MEHVQTCVYOLDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F6NO/c1-11(24-25-10-12-5-3-2-4-6-12)13-7-14(16(18,19)20)9-15(8-13)17(21,22)23/h2-9,24H,1,10H2.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-N-phenylmethoxyethenamine?
1-[3,5-bis(trifluoromethyl)phenyl]-N-phenylmethoxyethenamine has a molecular weight of 361.29 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-N-phenylmethoxyethenamine is sourced from PubChem (CID 57100784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).