2,3-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline

C9H5Cl2F6NO — CID 22929480

IUPAC2,3-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline
SMILESNc1ccc(OC(F)(F)C(F)C(F)(F)F)c(Cl)c1Cl
InChIInChI=1S/C9H5Cl2F6NO/c10-5-3(18)1-2-4(6(5)11)19-9(16,17)7(12)8(13,14)15/h1-2,7H,18H2
InChIKeyWXSOCCQHZOYUGI-UHFFFAOYSA-N
MW328.04 g/mol
LogP4.45
Rot. Bonds3

About 2,3-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline

2,3-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline (PubChem CID 22929480) has the molecular formula C9H5Cl2F6NO and a molecular weight of 328.04 g/mol. Its IUPAC name is 2,3-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline.

Molecular Properties

Compound Name2,3-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline
PubChem CID22929480
Molecular FormulaC9H5Cl2F6NO
Molecular Weight328.04 g/mol
Exact Mass326.97
IUPAC Name2,3-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline
SMILESNc1ccc(OC(F)(F)C(F)C(F)(F)F)c(Cl)c1Cl
InChIInChI=1S/C9H5Cl2F6NO/c10-5-3(18)1-2-4(6(5)11)19-9(16,17)7(12)8(13,14)15/h1-2,7H,18H2
InChIKeyWXSOCCQHZOYUGI-UHFFFAOYSA-N
XLogP4.45
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.04
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline?
The IUPAC name of 2,3-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline (CID 22929480) is 2,3-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline.
What is the SMILES notation for 2,3-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline?
The canonical SMILES for 2,3-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline is Nc1ccc(OC(F)(F)C(F)C(F)(F)F)c(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline?
The InChIKey is WXSOCCQHZOYUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2F6NO/c10-5-3(18)1-2-4(6(5)11)19-9(16,17)7(12)8(13,14)15/h1-2,7H,18H2.
What are the key properties of 2,3-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline?
2,3-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline has a molecular weight of 328.04 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline is sourced from PubChem (CID 22929480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).