3-[3-(3-amino-2,4-difluorophenoxy)-2,4-bis(trifluoromethyl)phenoxy]-2,6-difluoroaniline

C20H10F10N2O2 — CID 18691777

IUPAC3-[3-(3-amino-2,4-difluorophenoxy)-2,4-bis(trifluoromethyl)phenoxy]-2,6-difluoroaniline
SMILESNc1c(F)ccc(Oc2ccc(C(F)(F)F)c(Oc3ccc(F)c(N)c3F)c2C(F)(F)F)c1F
InChIInChI=1S/C20H10F10N2O2/c21-8-2-5-11(14(23)16(8)31)33-10-4-1-7(19(25,26)27)18(13(10)20(28,29)30)34-12-6-3-9(22)17(32)15(12)24/h1-6H,31-32H2
InChIKeyNOLMQKYUGFMEJI-UHFFFAOYSA-N
MW500.29 g/mol
LogP7.03
Rot. Bonds4

About 3-[3-(3-amino-2,4-difluorophenoxy)-2,4-bis(trifluoromethyl)phenoxy]-2,6-difluoroaniline

3-[3-(3-amino-2,4-difluorophenoxy)-2,4-bis(trifluoromethyl)phenoxy]-2,6-difluoroaniline (PubChem CID 18691777) has the molecular formula C20H10F10N2O2 and a molecular weight of 500.29 g/mol. Its IUPAC name is 3-[3-(3-amino-2,4-difluorophenoxy)-2,4-bis(trifluoromethyl)phenoxy]-2,6-difluoroaniline.

Molecular Properties

Compound Name3-[3-(3-amino-2,4-difluorophenoxy)-2,4-bis(trifluoromethyl)phenoxy]-2,6-difluoroaniline
PubChem CID18691777
Molecular FormulaC20H10F10N2O2
Molecular Weight500.29 g/mol
Exact Mass500.06
IUPAC Name3-[3-(3-amino-2,4-difluorophenoxy)-2,4-bis(trifluoromethyl)phenoxy]-2,6-difluoroaniline
SMILESNc1c(F)ccc(Oc2ccc(C(F)(F)F)c(Oc3ccc(F)c(N)c3F)c2C(F)(F)F)c1F
InChIInChI=1S/C20H10F10N2O2/c21-8-2-5-11(14(23)16(8)31)33-10-4-1-7(19(25,26)27)18(13(10)20(28,29)30)34-12-6-3-9(22)17(32)15(12)24/h1-6H,31-32H2
InChIKeyNOLMQKYUGFMEJI-UHFFFAOYSA-N
XLogP7.03
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.29
LogP ≤ 57.03
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-[3-(3-amino-2,4-difluorophenoxy)-2,4-bis(trifluoromethyl)phenoxy]-2,6-difluoroaniline?
The IUPAC name of 3-[3-(3-amino-2,4-difluorophenoxy)-2,4-bis(trifluoromethyl)phenoxy]-2,6-difluoroaniline (CID 18691777) is 3-[3-(3-amino-2,4-difluorophenoxy)-2,4-bis(trifluoromethyl)phenoxy]-2,6-difluoroaniline.
What is the SMILES notation for 3-[3-(3-amino-2,4-difluorophenoxy)-2,4-bis(trifluoromethyl)phenoxy]-2,6-difluoroaniline?
The canonical SMILES for 3-[3-(3-amino-2,4-difluorophenoxy)-2,4-bis(trifluoromethyl)phenoxy]-2,6-difluoroaniline is Nc1c(F)ccc(Oc2ccc(C(F)(F)F)c(Oc3ccc(F)c(N)c3F)c2C(F)(F)F)c1F.
What is the InChIKey of 3-[3-(3-amino-2,4-difluorophenoxy)-2,4-bis(trifluoromethyl)phenoxy]-2,6-difluoroaniline?
The InChIKey is NOLMQKYUGFMEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10F10N2O2/c21-8-2-5-11(14(23)16(8)31)33-10-4-1-7(19(25,26)27)18(13(10)20(28,29)30)34-12-6-3-9(22)17(32)15(12)24/h1-6H,31-32H2.
What are the key properties of 3-[3-(3-amino-2,4-difluorophenoxy)-2,4-bis(trifluoromethyl)phenoxy]-2,6-difluoroaniline?
3-[3-(3-amino-2,4-difluorophenoxy)-2,4-bis(trifluoromethyl)phenoxy]-2,6-difluoroaniline has a molecular weight of 500.29 g/mol, XLogP of 7.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-amino-2,4-difluorophenoxy)-2,4-bis(trifluoromethyl)phenoxy]-2,6-difluoroaniline is sourced from PubChem (CID 18691777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).