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

C15H8F9NO — CID 57012463

IUPAC2,5-bis(trifluoromethyl)-3-[2-(trifluoromethyl)phenoxy]aniline
SMILESNc1cc(C(F)(F)F)cc(Oc2ccccc2C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C15H8F9NO/c16-13(17,18)7-5-9(25)12(15(22,23)24)11(6-7)26-10-4-2-1-3-8(10)14(19,20)21/h1-6H,25H2
InChIKeyCHRITAGGUBGDDC-UHFFFAOYSA-N
MW389.22 g/mol
LogP6.12
Rot. Bonds2

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

2,5-bis(trifluoromethyl)-3-[2-(trifluoromethyl)phenoxy]aniline (PubChem CID 57012463) has the molecular formula C15H8F9NO and a molecular weight of 389.22 g/mol. Its IUPAC name is 2,5-bis(trifluoromethyl)-3-[2-(trifluoromethyl)phenoxy]aniline.

Molecular Properties

Compound Name2,5-bis(trifluoromethyl)-3-[2-(trifluoromethyl)phenoxy]aniline
PubChem CID57012463
Molecular FormulaC15H8F9NO
Molecular Weight389.22 g/mol
Exact Mass389.05
IUPAC Name2,5-bis(trifluoromethyl)-3-[2-(trifluoromethyl)phenoxy]aniline
SMILESNc1cc(C(F)(F)F)cc(Oc2ccccc2C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C15H8F9NO/c16-13(17,18)7-5-9(25)12(15(22,23)24)11(6-7)26-10-4-2-1-3-8(10)14(19,20)21/h1-6H,25H2
InChIKeyCHRITAGGUBGDDC-UHFFFAOYSA-N
XLogP6.12
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.22
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-bis(trifluoromethyl)-5-[2-(trifluoromethyl)phenoxy]aniline
CID 57128083
5-fluoro-4-methoxy-2-[2-(trifluoromethyl)phenoxy]aniline
CID 63599659
4-[2-[2-[2-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trifluoromethyl)aniline
CID 18793542
3-methyl-4-[2-(trifluoromethyl)phenoxy]aniline
CID 18616432
3-(difluoromethyl)-4-[2-(trifluoromethyl)phenoxy]aniline
CID 63735664
5-amino-2-[2-(trifluoromethyl)phenoxy]benzoic acid
CID 60986559
2-amino-5-[2-(trifluoromethyl)phenoxy]benzamide
CID 61312851
1,3-dichloro-5-[2-(trifluoromethyl)phenoxy]benzene
CID 154508539
4-methyl-6-[2-(trifluoromethyl)phenoxy]pyrimidin-2-amine
CID 80862420
[5-bromo-2-[2-(trifluoromethyl)phenoxy]phenyl]methanamine
CID 114889837
4-(2-iodophenoxy)-3-(trifluoromethyl)aniline
CID 55191480
4-[2-[2-[4-amino-2-(trifluoromethyl)phenoxy]-N-[2-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]anilino]phenoxy]-3-(trifluoromethyl)aniline
CID 90293468

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(trifluoromethyl)-3-[2-(trifluoromethyl)phenoxy]aniline?
The IUPAC name of 2,5-bis(trifluoromethyl)-3-[2-(trifluoromethyl)phenoxy]aniline (CID 57012463) is 2,5-bis(trifluoromethyl)-3-[2-(trifluoromethyl)phenoxy]aniline.
What is the SMILES notation for 2,5-bis(trifluoromethyl)-3-[2-(trifluoromethyl)phenoxy]aniline?
The canonical SMILES for 2,5-bis(trifluoromethyl)-3-[2-(trifluoromethyl)phenoxy]aniline is Nc1cc(C(F)(F)F)cc(Oc2ccccc2C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 2,5-bis(trifluoromethyl)-3-[2-(trifluoromethyl)phenoxy]aniline?
The InChIKey is CHRITAGGUBGDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F9NO/c16-13(17,18)7-5-9(25)12(15(22,23)24)11(6-7)26-10-4-2-1-3-8(10)14(19,20)21/h1-6H,25H2.
What are the key properties of 2,5-bis(trifluoromethyl)-3-[2-(trifluoromethyl)phenoxy]aniline?
2,5-bis(trifluoromethyl)-3-[2-(trifluoromethyl)phenoxy]aniline has a molecular weight of 389.22 g/mol, XLogP of 6.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(trifluoromethyl)-3-[2-(trifluoromethyl)phenoxy]aniline is sourced from PubChem (CID 57012463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).