2,4-difluoro-5-(1,1,2,3,3,3-hexafluoropropoxy)aniline

C9H5F8NO — CID 154508456

IUPAC2,4-difluoro-5-(1,1,2,3,3,3-hexafluoropropoxy)aniline
SMILESNc1cc(OC(F)(F)C(F)C(F)(F)F)c(F)cc1F
InChIInChI=1S/C9H5F8NO/c10-3-1-4(11)6(2-5(3)18)19-9(16,17)7(12)8(13,14)15/h1-2,7H,18H2
InChIKeyFOCRDJUUPSMONF-UHFFFAOYSA-N
MW295.13 g/mol
LogP3.42
Rot. Bonds3

About 2,4-difluoro-5-(1,1,2,3,3,3-hexafluoropropoxy)aniline

2,4-difluoro-5-(1,1,2,3,3,3-hexafluoropropoxy)aniline (PubChem CID 154508456) has the molecular formula C9H5F8NO and a molecular weight of 295.13 g/mol. Its IUPAC name is 2,4-difluoro-5-(1,1,2,3,3,3-hexafluoropropoxy)aniline.

Molecular Properties

Compound Name2,4-difluoro-5-(1,1,2,3,3,3-hexafluoropropoxy)aniline
PubChem CID154508456
Molecular FormulaC9H5F8NO
Molecular Weight295.13 g/mol
Exact Mass295.02
IUPAC Name2,4-difluoro-5-(1,1,2,3,3,3-hexafluoropropoxy)aniline
SMILESNc1cc(OC(F)(F)C(F)C(F)(F)F)c(F)cc1F
InChIInChI=1S/C9H5F8NO/c10-3-1-4(11)6(2-5(3)18)19-9(16,17)7(12)8(13,14)15/h1-2,7H,18H2
InChIKeyFOCRDJUUPSMONF-UHFFFAOYSA-N
XLogP3.42
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.13
LogP ≤ 53.42
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

3-Methoxyaniline
CID 10824
3-Ethoxyaniline
CID 12120
3-(Trifluoromethoxy)aniline
CID 73753
3-Phenoxyaniline
CID 77135
3-(1,1,2,2-Tetrafluoroethoxy)aniline
CID 70023
4-(1,1,2,2-Tetrafluoroethoxy)aniline
CID 2776630
3,5-Bis(2,2,2-trifluoroethoxy)aniline
CID 625760
3-(Hexyloxy)aniline
CID 652414
3-Propoxyaniline
CID 427432
4-(2,2,2-Trifluoroethoxy)aniline
CID 2777119
3-(2-Methoxyethoxy)aniline
CID 16640686
3-(4-Aminophenoxy)aniline
CID 75871

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-(1,1,2,3,3,3-hexafluoropropoxy)aniline?
The IUPAC name of 2,4-difluoro-5-(1,1,2,3,3,3-hexafluoropropoxy)aniline (CID 154508456) is 2,4-difluoro-5-(1,1,2,3,3,3-hexafluoropropoxy)aniline.
What is the SMILES notation for 2,4-difluoro-5-(1,1,2,3,3,3-hexafluoropropoxy)aniline?
The canonical SMILES for 2,4-difluoro-5-(1,1,2,3,3,3-hexafluoropropoxy)aniline is Nc1cc(OC(F)(F)C(F)C(F)(F)F)c(F)cc1F.
What is the InChIKey of 2,4-difluoro-5-(1,1,2,3,3,3-hexafluoropropoxy)aniline?
The InChIKey is FOCRDJUUPSMONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F8NO/c10-3-1-4(11)6(2-5(3)18)19-9(16,17)7(12)8(13,14)15/h1-2,7H,18H2.
What are the key properties of 2,4-difluoro-5-(1,1,2,3,3,3-hexafluoropropoxy)aniline?
2,4-difluoro-5-(1,1,2,3,3,3-hexafluoropropoxy)aniline has a molecular weight of 295.13 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-(1,1,2,3,3,3-hexafluoropropoxy)aniline is sourced from PubChem (CID 154508456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).