3,5-dichloro-4-(1,2,3,3,3-pentafluoropropoxy)aniline

C9H6Cl2F5NO — CID 141078575

IUPAC3,5-dichloro-4-(1,2,3,3,3-pentafluoropropoxy)aniline
SMILESNc1cc(Cl)c(OC(F)C(F)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C9H6Cl2F5NO/c10-4-1-3(17)2-5(11)6(4)18-8(13)7(12)9(14,15)16/h1-2,7-8H,17H2
InChIKeyYXHMKUOQEOPILD-UHFFFAOYSA-N
MW310.05 g/mol
LogP4.15
Rot. Bonds3

About 3,5-dichloro-4-(1,2,3,3,3-pentafluoropropoxy)aniline

3,5-dichloro-4-(1,2,3,3,3-pentafluoropropoxy)aniline (PubChem CID 141078575) has the molecular formula C9H6Cl2F5NO and a molecular weight of 310.05 g/mol. Its IUPAC name is 3,5-dichloro-4-(1,2,3,3,3-pentafluoropropoxy)aniline.

Molecular Properties

Compound Name3,5-dichloro-4-(1,2,3,3,3-pentafluoropropoxy)aniline
PubChem CID141078575
Molecular FormulaC9H6Cl2F5NO
Molecular Weight310.05 g/mol
Exact Mass308.97
IUPAC Name3,5-dichloro-4-(1,2,3,3,3-pentafluoropropoxy)aniline
SMILESNc1cc(Cl)c(OC(F)C(F)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C9H6Cl2F5NO/c10-4-1-3(17)2-5(11)6(4)18-8(13)7(12)9(14,15)16/h1-2,7-8H,17H2
InChIKeyYXHMKUOQEOPILD-UHFFFAOYSA-N
XLogP4.15
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.05
LogP ≤ 54.15
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 3,5-dichloro-4-(1,2,3,3,3-pentafluoropropoxy)aniline?
The IUPAC name of 3,5-dichloro-4-(1,2,3,3,3-pentafluoropropoxy)aniline (CID 141078575) is 3,5-dichloro-4-(1,2,3,3,3-pentafluoropropoxy)aniline.
What is the SMILES notation for 3,5-dichloro-4-(1,2,3,3,3-pentafluoropropoxy)aniline?
The canonical SMILES for 3,5-dichloro-4-(1,2,3,3,3-pentafluoropropoxy)aniline is Nc1cc(Cl)c(OC(F)C(F)C(F)(F)F)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-(1,2,3,3,3-pentafluoropropoxy)aniline?
The InChIKey is YXHMKUOQEOPILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2F5NO/c10-4-1-3(17)2-5(11)6(4)18-8(13)7(12)9(14,15)16/h1-2,7-8H,17H2.
What are the key properties of 3,5-dichloro-4-(1,2,3,3,3-pentafluoropropoxy)aniline?
3,5-dichloro-4-(1,2,3,3,3-pentafluoropropoxy)aniline has a molecular weight of 310.05 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(1,2,3,3,3-pentafluoropropoxy)aniline is sourced from PubChem (CID 141078575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).