2,6-dichloro-4-[4-(trifluoromethoxy)phenoxy]aniline

C13H8Cl2F3NO2 — CID 90344335

IUPAC2,6-dichloro-4-[4-(trifluoromethoxy)phenoxy]aniline
SMILESNc1c(Cl)cc(Oc2ccc(OC(F)(F)F)cc2)cc1Cl
InChIInChI=1S/C13H8Cl2F3NO2/c14-10-5-9(6-11(15)12(10)19)20-7-1-3-8(4-2-7)21-13(16,17)18/h1-6H,19H2
InChIKeySNLRTVJBIPVQGP-UHFFFAOYSA-N
MW338.11 g/mol
LogP5.27
Rot. Bonds3

About 2,6-dichloro-4-[4-(trifluoromethoxy)phenoxy]aniline

2,6-dichloro-4-[4-(trifluoromethoxy)phenoxy]aniline (PubChem CID 90344335) has the molecular formula C13H8Cl2F3NO2 and a molecular weight of 338.11 g/mol. Its IUPAC name is 2,6-dichloro-4-[4-(trifluoromethoxy)phenoxy]aniline.

Molecular Properties

Compound Name2,6-dichloro-4-[4-(trifluoromethoxy)phenoxy]aniline
PubChem CID90344335
Molecular FormulaC13H8Cl2F3NO2
Molecular Weight338.11 g/mol
Exact Mass336.99
IUPAC Name2,6-dichloro-4-[4-(trifluoromethoxy)phenoxy]aniline
SMILESNc1c(Cl)cc(Oc2ccc(OC(F)(F)F)cc2)cc1Cl
InChIInChI=1S/C13H8Cl2F3NO2/c14-10-5-9(6-11(15)12(10)19)20-7-1-3-8(4-2-7)21-13(16,17)18/h1-6H,19H2
InChIKeySNLRTVJBIPVQGP-UHFFFAOYSA-N
XLogP5.27
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.11
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-5-(trifluoromethoxy)benzene-1,2-diamine
CID 118807866
2-(aminomethyl)-6-chloro-4-(trifluoromethoxy)aniline
CID 119001858
4-[2-chloro-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)aniline
CID 87205815
5-chloro-2-methyl-4-[4-(trifluoromethoxy)phenyl]aniline
CID 171916719
(3,4-dichlorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 116628508
[2-chloro-5-(trifluoromethoxy)phenyl]methanamine
CID 118990752
2-chloro-5-(trifluoromethoxy)benzenethiol
CID 170997751
1-methoxy-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]benzene
CID 59726185
2-chloro-5-(trifluoromethoxy)benzamide
CID 119004987
2,4-dichloro-1-[4-(trifluoromethoxy)phenyl]benzene
CID 119008449
1,2,3-trichloro-5-[2-chloro-4-(trifluoromethoxy)phenyl]benzene
CID 134622938
3-[3-[4-(trifluoromethoxy)phenoxy]phenoxy]phenol
CID 54570273

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-[4-(trifluoromethoxy)phenoxy]aniline?
The IUPAC name of 2,6-dichloro-4-[4-(trifluoromethoxy)phenoxy]aniline (CID 90344335) is 2,6-dichloro-4-[4-(trifluoromethoxy)phenoxy]aniline.
What is the SMILES notation for 2,6-dichloro-4-[4-(trifluoromethoxy)phenoxy]aniline?
The canonical SMILES for 2,6-dichloro-4-[4-(trifluoromethoxy)phenoxy]aniline is Nc1c(Cl)cc(Oc2ccc(OC(F)(F)F)cc2)cc1Cl.
What is the InChIKey of 2,6-dichloro-4-[4-(trifluoromethoxy)phenoxy]aniline?
The InChIKey is SNLRTVJBIPVQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2F3NO2/c14-10-5-9(6-11(15)12(10)19)20-7-1-3-8(4-2-7)21-13(16,17)18/h1-6H,19H2.
What are the key properties of 2,6-dichloro-4-[4-(trifluoromethoxy)phenoxy]aniline?
2,6-dichloro-4-[4-(trifluoromethoxy)phenoxy]aniline has a molecular weight of 338.11 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[4-(trifluoromethoxy)phenoxy]aniline is sourced from PubChem (CID 90344335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).