4-[4-[4-amino-2,6-bis(trifluoromethyl)phenoxy]-3-(trifluoromethyl)phenoxy]-3,5-bis(trifluoromethyl)aniline

C23H11F15N2O2 — CID 18691975

IUPAC4-[4-[4-amino-2,6-bis(trifluoromethyl)phenoxy]-3-(trifluoromethyl)phenoxy]-3,5-bis(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)c(Oc2ccc(Oc3c(C(F)(F)F)cc(N)cc3C(F)(F)F)c(C(F)(F)F)c2)c(C(F)(F)F)c1
InChIInChI=1S/C23H11F15N2O2/c24-19(25,26)11-7-10(41-17-12(20(27,28)29)3-8(39)4-13(17)21(30,31)32)1-2-16(11)42-18-14(22(33,34)35)5-9(40)6-15(18)23(36,37)38/h1-7H,39-40H2
InChIKeyGVAUPYOFKBCVHW-UHFFFAOYSA-N
MW632.32 g/mol
LogP9.53
Rot. Bonds4

About 4-[4-[4-amino-2,6-bis(trifluoromethyl)phenoxy]-3-(trifluoromethyl)phenoxy]-3,5-bis(trifluoromethyl)aniline

4-[4-[4-amino-2,6-bis(trifluoromethyl)phenoxy]-3-(trifluoromethyl)phenoxy]-3,5-bis(trifluoromethyl)aniline (PubChem CID 18691975) has the molecular formula C23H11F15N2O2 and a molecular weight of 632.32 g/mol. Its IUPAC name is 4-[4-[4-amino-2,6-bis(trifluoromethyl)phenoxy]-3-(trifluoromethyl)phenoxy]-3,5-bis(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[4-[4-amino-2,6-bis(trifluoromethyl)phenoxy]-3-(trifluoromethyl)phenoxy]-3,5-bis(trifluoromethyl)aniline
PubChem CID18691975
Molecular FormulaC23H11F15N2O2
Molecular Weight632.32 g/mol
Exact Mass632.06
IUPAC Name4-[4-[4-amino-2,6-bis(trifluoromethyl)phenoxy]-3-(trifluoromethyl)phenoxy]-3,5-bis(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)c(Oc2ccc(Oc3c(C(F)(F)F)cc(N)cc3C(F)(F)F)c(C(F)(F)F)c2)c(C(F)(F)F)c1
InChIInChI=1S/C23H11F15N2O2/c24-19(25,26)11-7-10(41-17-12(20(27,28)29)3-8(39)4-13(17)21(30,31)32)1-2-16(11)42-18-14(22(33,34)35)5-9(40)6-15(18)23(36,37)38/h1-7H,39-40H2
InChIKeyGVAUPYOFKBCVHW-UHFFFAOYSA-N
XLogP9.53
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.32
LogP ≤ 59.53
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 4-[4-[4-amino-2,6-bis(trifluoromethyl)phenoxy]-3-(trifluoromethyl)phenoxy]-3,5-bis(trifluoromethyl)aniline?
The IUPAC name of 4-[4-[4-amino-2,6-bis(trifluoromethyl)phenoxy]-3-(trifluoromethyl)phenoxy]-3,5-bis(trifluoromethyl)aniline (CID 18691975) is 4-[4-[4-amino-2,6-bis(trifluoromethyl)phenoxy]-3-(trifluoromethyl)phenoxy]-3,5-bis(trifluoromethyl)aniline.
What is the SMILES notation for 4-[4-[4-amino-2,6-bis(trifluoromethyl)phenoxy]-3-(trifluoromethyl)phenoxy]-3,5-bis(trifluoromethyl)aniline?
The canonical SMILES for 4-[4-[4-amino-2,6-bis(trifluoromethyl)phenoxy]-3-(trifluoromethyl)phenoxy]-3,5-bis(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)c(Oc2ccc(Oc3c(C(F)(F)F)cc(N)cc3C(F)(F)F)c(C(F)(F)F)c2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[4-amino-2,6-bis(trifluoromethyl)phenoxy]-3-(trifluoromethyl)phenoxy]-3,5-bis(trifluoromethyl)aniline?
The InChIKey is GVAUPYOFKBCVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H11F15N2O2/c24-19(25,26)11-7-10(41-17-12(20(27,28)29)3-8(39)4-13(17)21(30,31)32)1-2-16(11)42-18-14(22(33,34)35)5-9(40)6-15(18)23(36,37)38/h1-7H,39-40H2.
What are the key properties of 4-[4-[4-amino-2,6-bis(trifluoromethyl)phenoxy]-3-(trifluoromethyl)phenoxy]-3,5-bis(trifluoromethyl)aniline?
4-[4-[4-amino-2,6-bis(trifluoromethyl)phenoxy]-3-(trifluoromethyl)phenoxy]-3,5-bis(trifluoromethyl)aniline has a molecular weight of 632.32 g/mol, XLogP of 9.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-amino-2,6-bis(trifluoromethyl)phenoxy]-3-(trifluoromethyl)phenoxy]-3,5-bis(trifluoromethyl)aniline is sourced from PubChem (CID 18691975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).