3-[4-[2-[4-[3-amino-2-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(trifluoromethyl)aniline

C29H18F12N2O2 — CID 21463822

IUPAC3-[4-[2-[4-[3-amino-2-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(trifluoromethyl)aniline
SMILESNc1cccc(Oc2ccc(C(c3ccc(Oc4cccc(N)c4C(F)(F)F)cc3)(C(F)(F)F)C(F)(F)F)cc2)c1C(F)(F)F
InChIInChI=1S/C29H18F12N2O2/c30-26(31,32)23-19(42)3-1-5-21(23)44-17-11-7-15(8-12-17)25(28(36,37)38,29(39,40)41)16-9-13-18(14-10-16)45-22-6-2-4-20(43)24(22)27(33,34)35/h1-14H,42-43H2
InChIKeyDKLGZTSSIWEQAV-UHFFFAOYSA-N
MW654.45 g/mol
LogP9.88
Rot. Bonds6

About 3-[4-[2-[4-[3-amino-2-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(trifluoromethyl)aniline

3-[4-[2-[4-[3-amino-2-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(trifluoromethyl)aniline (PubChem CID 21463822) has the molecular formula C29H18F12N2O2 and a molecular weight of 654.45 g/mol. Its IUPAC name is 3-[4-[2-[4-[3-amino-2-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-[4-[2-[4-[3-amino-2-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(trifluoromethyl)aniline
PubChem CID21463822
Molecular FormulaC29H18F12N2O2
Molecular Weight654.45 g/mol
Exact Mass654.12
IUPAC Name3-[4-[2-[4-[3-amino-2-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(trifluoromethyl)aniline
SMILESNc1cccc(Oc2ccc(C(c3ccc(Oc4cccc(N)c4C(F)(F)F)cc3)(C(F)(F)F)C(F)(F)F)cc2)c1C(F)(F)F
InChIInChI=1S/C29H18F12N2O2/c30-26(31,32)23-19(42)3-1-5-21(23)44-17-11-7-15(8-12-17)25(28(36,37)38,29(39,40)41)16-9-13-18(14-10-16)45-22-6-2-4-20(43)24(22)27(33,34)35/h1-14H,42-43H2
InChIKeyDKLGZTSSIWEQAV-UHFFFAOYSA-N
XLogP9.88
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.45
LogP ≤ 59.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-[3-amino-2-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(trifluoromethyl)aniline?
The IUPAC name of 3-[4-[2-[4-[3-amino-2-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(trifluoromethyl)aniline (CID 21463822) is 3-[4-[2-[4-[3-amino-2-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(trifluoromethyl)aniline.
What is the SMILES notation for 3-[4-[2-[4-[3-amino-2-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(trifluoromethyl)aniline?
The canonical SMILES for 3-[4-[2-[4-[3-amino-2-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(trifluoromethyl)aniline is Nc1cccc(Oc2ccc(C(c3ccc(Oc4cccc(N)c4C(F)(F)F)cc3)(C(F)(F)F)C(F)(F)F)cc2)c1C(F)(F)F.
What is the InChIKey of 3-[4-[2-[4-[3-amino-2-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(trifluoromethyl)aniline?
The InChIKey is DKLGZTSSIWEQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18F12N2O2/c30-26(31,32)23-19(42)3-1-5-21(23)44-17-11-7-15(8-12-17)25(28(36,37)38,29(39,40)41)16-9-13-18(14-10-16)45-22-6-2-4-20(43)24(22)27(33,34)35/h1-14H,42-43H2.
What are the key properties of 3-[4-[2-[4-[3-amino-2-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(trifluoromethyl)aniline?
3-[4-[2-[4-[3-amino-2-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(trifluoromethyl)aniline has a molecular weight of 654.45 g/mol, XLogP of 9.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-[3-amino-2-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 21463822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).