4-[2-(4-amino-1-phenoxycyclohexa-2,4-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-phenoxycyclohexa-1,5-dien-1-amine

C27H24F6N2O2 — CID 121435204

IUPAC4-[2-(4-amino-1-phenoxycyclohexa-2,4-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-phenoxycyclohexa-1,5-dien-1-amine
SMILESNC1=CCC(Oc2ccccc2)(C(C(F)(F)F)(C(F)(F)F)C2(Oc3ccccc3)C=CC(N)=CC2)C=C1
InChIInChI=1S/C27H24F6N2O2/c28-26(29,30)25(27(31,32)33,23(15-11-19(34)12-16-23)36-21-7-3-1-4-8-21)24(17-13-20(35)14-18-24)37-22-9-5-2-6-10-22/h1-15,17H,16,18,34-35H2
InChIKeyVVRHWIGLZOKJIU-UHFFFAOYSA-N
MW522.49 g/mol
LogP6.34
Rot. Bonds6

About 4-[2-(4-amino-1-phenoxycyclohexa-2,4-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-phenoxycyclohexa-1,5-dien-1-amine

4-[2-(4-amino-1-phenoxycyclohexa-2,4-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-phenoxycyclohexa-1,5-dien-1-amine (PubChem CID 121435204) has the molecular formula C27H24F6N2O2 and a molecular weight of 522.49 g/mol. Its IUPAC name is 4-[2-(4-amino-1-phenoxycyclohexa-2,4-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-phenoxycyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name4-[2-(4-amino-1-phenoxycyclohexa-2,4-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-phenoxycyclohexa-1,5-dien-1-amine
PubChem CID121435204
Molecular FormulaC27H24F6N2O2
Molecular Weight522.49 g/mol
Exact Mass522.17
IUPAC Name4-[2-(4-amino-1-phenoxycyclohexa-2,4-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-phenoxycyclohexa-1,5-dien-1-amine
SMILESNC1=CCC(Oc2ccccc2)(C(C(F)(F)F)(C(F)(F)F)C2(Oc3ccccc3)C=CC(N)=CC2)C=C1
InChIInChI=1S/C27H24F6N2O2/c28-26(29,30)25(27(31,32)33,23(15-11-19(34)12-16-23)36-21-7-3-1-4-8-21)24(17-13-20(35)14-18-24)37-22-9-5-2-6-10-22/h1-15,17H,16,18,34-35H2
InChIKeyVVRHWIGLZOKJIU-UHFFFAOYSA-N
XLogP6.34
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.49
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[2-(4-amino-1-phenoxycyclohexa-2,4-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-phenoxycyclohexa-1,5-dien-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-amino-1-phenoxycyclohexa-2,4-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-phenoxycyclohexa-1,5-dien-1-amine?
The IUPAC name of 4-[2-(4-amino-1-phenoxycyclohexa-2,4-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-phenoxycyclohexa-1,5-dien-1-amine (CID 121435204) is 4-[2-(4-amino-1-phenoxycyclohexa-2,4-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-phenoxycyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 4-[2-(4-amino-1-phenoxycyclohexa-2,4-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-phenoxycyclohexa-1,5-dien-1-amine?
The canonical SMILES for 4-[2-(4-amino-1-phenoxycyclohexa-2,4-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-phenoxycyclohexa-1,5-dien-1-amine is NC1=CCC(Oc2ccccc2)(C(C(F)(F)F)(C(F)(F)F)C2(Oc3ccccc3)C=CC(N)=CC2)C=C1.
What is the InChIKey of 4-[2-(4-amino-1-phenoxycyclohexa-2,4-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-phenoxycyclohexa-1,5-dien-1-amine?
The InChIKey is VVRHWIGLZOKJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F6N2O2/c28-26(29,30)25(27(31,32)33,23(15-11-19(34)12-16-23)36-21-7-3-1-4-8-21)24(17-13-20(35)14-18-24)37-22-9-5-2-6-10-22/h1-15,17H,16,18,34-35H2.
What are the key properties of 4-[2-(4-amino-1-phenoxycyclohexa-2,4-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-phenoxycyclohexa-1,5-dien-1-amine?
4-[2-(4-amino-1-phenoxycyclohexa-2,4-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-phenoxycyclohexa-1,5-dien-1-amine has a molecular weight of 522.49 g/mol, XLogP of 6.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-amino-1-phenoxycyclohexa-2,4-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-phenoxycyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 121435204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).