4-[[3-[[4-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide

C31H29F3N2O2 — CID 54241830

IUPAC4-[[3-[[4-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCc2cccc(COc3ccc(C(C)(C)c4cccc(C(F)(F)F)c4)cc3)c2)cc1
InChIInChI=1S/C31H29F3N2O2/c1-30(2,25-7-4-8-26(18-25)31(32,33)34)24-11-15-28(16-12-24)38-20-22-6-3-5-21(17-22)19-37-27-13-9-23(10-14-27)29(35)36/h3-18H,19-20H2,1-2H3,(H3,35,36)
InChIKeyQQOICRIAOGQHQE-UHFFFAOYSA-N
MW518.58 g/mol
LogP7.47
Rot. Bonds9

About 4-[[3-[[4-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide

4-[[3-[[4-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide (PubChem CID 54241830) has the molecular formula C31H29F3N2O2 and a molecular weight of 518.58 g/mol. Its IUPAC name is 4-[[3-[[4-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[3-[[4-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide
PubChem CID54241830
Molecular FormulaC31H29F3N2O2
Molecular Weight518.58 g/mol
Exact Mass518.22
IUPAC Name4-[[3-[[4-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCc2cccc(COc3ccc(C(C)(C)c4cccc(C(F)(F)F)c4)cc3)c2)cc1
InChIInChI=1S/C31H29F3N2O2/c1-30(2,25-7-4-8-26(18-25)31(32,33)34)24-11-15-28(16-12-24)38-20-22-6-3-5-21(17-22)19-37-27-13-9-23(10-14-27)29(35)36/h3-18H,19-20H2,1-2H3,(H3,35,36)
InChIKeyQQOICRIAOGQHQE-UHFFFAOYSA-N
XLogP7.47
TPSA68.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.58
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[4-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide?
The IUPAC name of 4-[[3-[[4-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide (CID 54241830) is 4-[[3-[[4-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide.
What is the SMILES notation for 4-[[3-[[4-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide?
The canonical SMILES for 4-[[3-[[4-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide is [H]/N=C(\N)c1ccc(OCc2cccc(COc3ccc(C(C)(C)c4cccc(C(F)(F)F)c4)cc3)c2)cc1.
What is the InChIKey of 4-[[3-[[4-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide?
The InChIKey is QQOICRIAOGQHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N2O2/c1-30(2,25-7-4-8-26(18-25)31(32,33)34)24-11-15-28(16-12-24)38-20-22-6-3-5-21(17-22)19-37-27-13-9-23(10-14-27)29(35)36/h3-18H,19-20H2,1-2H3,(H3,35,36).
What are the key properties of 4-[[3-[[4-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide?
4-[[3-[[4-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide has a molecular weight of 518.58 g/mol, XLogP of 7.47, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[4-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide is sourced from PubChem (CID 54241830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).