N-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutylidene]hydroxylamine

C21H19F6NO2 — CID 10194797

IUPACN-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutylidene]hydroxylamine
SMILESC[C@@H](OCC1(c2ccccc2)CC(=NO)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H19F6NO2/c1-13(14-7-16(20(22,23)24)9-17(8-14)21(25,26)27)30-12-19(10-18(11-19)28-29)15-5-3-2-4-6-15/h2-9,13,29H,10-12H2,1H3/b28-18-/t13-,19?/m1/s1
InChIKeyULDJAVNLIXOQLU-WOWWPIEJSA-N
MW431.38 g/mol
LogP6.36
Rot. Bonds5

About N-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutylidene]hydroxylamine

N-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutylidene]hydroxylamine (PubChem CID 10194797) has the molecular formula C21H19F6NO2 and a molecular weight of 431.38 g/mol. Its IUPAC name is N-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutylidene]hydroxylamine.

Molecular Properties

Compound NameN-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutylidene]hydroxylamine
PubChem CID10194797
Molecular FormulaC21H19F6NO2
Molecular Weight431.38 g/mol
Exact Mass431.13
IUPAC NameN-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutylidene]hydroxylamine
SMILESC[C@@H](OCC1(c2ccccc2)CC(=NO)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H19F6NO2/c1-13(14-7-16(20(22,23)24)9-17(8-14)21(25,26)27)30-12-19(10-18(11-19)28-29)15-5-3-2-4-6-15/h2-9,13,29H,10-12H2,1H3/b28-18-/t13-,19?/m1/s1
InChIKeyULDJAVNLIXOQLU-WOWWPIEJSA-N
XLogP6.36
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.38
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutylidene]hydroxylamine?
The IUPAC name of N-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutylidene]hydroxylamine (CID 10194797) is N-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutylidene]hydroxylamine.
What is the SMILES notation for N-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutylidene]hydroxylamine?
The canonical SMILES for N-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutylidene]hydroxylamine is C[C@@H](OCC1(c2ccccc2)CC(=NO)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutylidene]hydroxylamine?
The InChIKey is ULDJAVNLIXOQLU-WOWWPIEJSA-N. The full InChI is InChI=1S/C21H19F6NO2/c1-13(14-7-16(20(22,23)24)9-17(8-14)21(25,26)27)30-12-19(10-18(11-19)28-29)15-5-3-2-4-6-15/h2-9,13,29H,10-12H2,1H3/b28-18-/t13-,19?/m1/s1.
What are the key properties of N-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutylidene]hydroxylamine?
N-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutylidene]hydroxylamine has a molecular weight of 431.38 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutylidene]hydroxylamine is sourced from PubChem (CID 10194797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).