2-[[2-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]cyclopentyl]iminomethyl]-4-(trifluoromethyl)phenol

C21H18F6N2O2 — CID 137119365

IUPAC2-[[2-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]cyclopentyl]iminomethyl]-4-(trifluoromethyl)phenol
SMILESOc1ccc(C(F)(F)F)cc1/C=N/C1CCCC1/N=C/c1cc(C(F)(F)F)ccc1O
InChIInChI=1S/C21H18F6N2O2/c22-20(23,24)14-4-6-18(30)12(8-14)10-28-16-2-1-3-17(16)29-11-13-9-15(21(25,26)27)5-7-19(13)31/h4-11,16-17,30-31H,1-3H2/b28-10+,29-11+
InChIKeyBJOOJMJRADHAAA-ADJYCOIBSA-N
MW444.38 g/mol
LogP5.59
Rot. Bonds4

About 2-[[2-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]cyclopentyl]iminomethyl]-4-(trifluoromethyl)phenol

2-[[2-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]cyclopentyl]iminomethyl]-4-(trifluoromethyl)phenol (PubChem CID 137119365) has the molecular formula C21H18F6N2O2 and a molecular weight of 444.38 g/mol. Its IUPAC name is 2-[[2-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]cyclopentyl]iminomethyl]-4-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[[2-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]cyclopentyl]iminomethyl]-4-(trifluoromethyl)phenol
PubChem CID137119365
Molecular FormulaC21H18F6N2O2
Molecular Weight444.38 g/mol
Exact Mass444.13
IUPAC Name2-[[2-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]cyclopentyl]iminomethyl]-4-(trifluoromethyl)phenol
SMILESOc1ccc(C(F)(F)F)cc1/C=N/C1CCCC1/N=C/c1cc(C(F)(F)F)ccc1O
InChIInChI=1S/C21H18F6N2O2/c22-20(23,24)14-4-6-18(30)12(8-14)10-28-16-2-1-3-17(16)29-11-13-9-15(21(25,26)27)5-7-19(13)31/h4-11,16-17,30-31H,1-3H2/b28-10+,29-11+
InChIKeyBJOOJMJRADHAAA-ADJYCOIBSA-N
XLogP5.59
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.38
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]cyclopentyl]iminomethyl]-4-(trifluoromethyl)phenol?
The IUPAC name of 2-[[2-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]cyclopentyl]iminomethyl]-4-(trifluoromethyl)phenol (CID 137119365) is 2-[[2-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]cyclopentyl]iminomethyl]-4-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[[2-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]cyclopentyl]iminomethyl]-4-(trifluoromethyl)phenol?
The canonical SMILES for 2-[[2-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]cyclopentyl]iminomethyl]-4-(trifluoromethyl)phenol is Oc1ccc(C(F)(F)F)cc1/C=N/C1CCCC1/N=C/c1cc(C(F)(F)F)ccc1O.
What is the InChIKey of 2-[[2-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]cyclopentyl]iminomethyl]-4-(trifluoromethyl)phenol?
The InChIKey is BJOOJMJRADHAAA-ADJYCOIBSA-N. The full InChI is InChI=1S/C21H18F6N2O2/c22-20(23,24)14-4-6-18(30)12(8-14)10-28-16-2-1-3-17(16)29-11-13-9-15(21(25,26)27)5-7-19(13)31/h4-11,16-17,30-31H,1-3H2/b28-10+,29-11+.
What are the key properties of 2-[[2-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]cyclopentyl]iminomethyl]-4-(trifluoromethyl)phenol?
2-[[2-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]cyclopentyl]iminomethyl]-4-(trifluoromethyl)phenol has a molecular weight of 444.38 g/mol, XLogP of 5.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]cyclopentyl]iminomethyl]-4-(trifluoromethyl)phenol is sourced from PubChem (CID 137119365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).