2-(2,2,3,3,4,4-hexafluorobutoxy)aniline

C10H9F6NO — CID 97178880

IUPAC2-(2,2,3,3,4,4-hexafluorobutoxy)aniline
SMILESNc1ccccc1OCC(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C10H9F6NO/c11-8(12)10(15,16)9(13,14)5-18-7-4-2-1-3-6(7)17/h1-4,8H,5,17H2
InChIKeyRRTRULWSXXHISY-UHFFFAOYSA-N
MW273.18 g/mol
LogP3.18
Rot. Bonds5

About 2-(2,2,3,3,4,4-hexafluorobutoxy)aniline

2-(2,2,3,3,4,4-hexafluorobutoxy)aniline (PubChem CID 97178880) has the molecular formula C10H9F6NO and a molecular weight of 273.18 g/mol. Its IUPAC name is 2-(2,2,3,3,4,4-hexafluorobutoxy)aniline.

Molecular Properties

Compound Name2-(2,2,3,3,4,4-hexafluorobutoxy)aniline
PubChem CID97178880
Molecular FormulaC10H9F6NO
Molecular Weight273.18 g/mol
Exact Mass273.06
IUPAC Name2-(2,2,3,3,4,4-hexafluorobutoxy)aniline
SMILESNc1ccccc1OCC(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C10H9F6NO/c11-8(12)10(15,16)9(13,14)5-18-7-4-2-1-3-6(7)17/h1-4,8H,5,17H2
InChIKeyRRTRULWSXXHISY-UHFFFAOYSA-N
XLogP3.18
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.18
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2,2-trifluoroethoxy)aniline;hydrochloride
CID 21272058
2-(3,3-difluoropropoxy)aniline
CID 84660949
2-(2-aminophenoxy)-N-(2,2,3,3-tetrafluoropropyl)acetamide
CID 106289109
2,2,2-trifluoroethoxymethyl 3-(2-aminophenoxy)propanoate
CID 106705762
2-[2-[2-[2-(2-aminophenoxy)ethoxy]ethoxy]ethoxy]aniline
CID 666143
(2-aminophenoxy)methanol
CID 22976615
CID 66809895
CID 66809895
methyl 3-(2-aminophenoxy)-2,2-dimethylpropanoate
CID 79622163
2-[3-[3-(2-aminophenoxy)propoxy]propoxy]aniline
CID 102305462
2-(trifluoromethoxy)aniline;dihydrochloride
CID 69022411
2-(2-aminophenoxy)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)acetamide
CID 61109635
2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethoxy]aniline
CID 60892311

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3,3,4,4-hexafluorobutoxy)aniline?
The IUPAC name of 2-(2,2,3,3,4,4-hexafluorobutoxy)aniline (CID 97178880) is 2-(2,2,3,3,4,4-hexafluorobutoxy)aniline.
What is the SMILES notation for 2-(2,2,3,3,4,4-hexafluorobutoxy)aniline?
The canonical SMILES for 2-(2,2,3,3,4,4-hexafluorobutoxy)aniline is Nc1ccccc1OCC(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 2-(2,2,3,3,4,4-hexafluorobutoxy)aniline?
The InChIKey is RRTRULWSXXHISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F6NO/c11-8(12)10(15,16)9(13,14)5-18-7-4-2-1-3-6(7)17/h1-4,8H,5,17H2.
What are the key properties of 2-(2,2,3,3,4,4-hexafluorobutoxy)aniline?
2-(2,2,3,3,4,4-hexafluorobutoxy)aniline has a molecular weight of 273.18 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3,4,4-hexafluorobutoxy)aniline is sourced from PubChem (CID 97178880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).