3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-propoxyaniline

C12H13F6NO2 — CID 102721621

IUPAC3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-propoxyaniline
SMILESCCCOc1cc(N)cc(OC(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C12H13F6NO2/c1-2-3-20-8-4-7(19)5-9(6-8)21-10(11(13,14)15)12(16,17)18/h4-6,10H,2-3,19H2,1H3
InChIKeyNJSNELTVJRIOKF-UHFFFAOYSA-N
MW317.23 g/mol
LogP3.93
Rot. Bonds5

About 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-propoxyaniline

3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-propoxyaniline (PubChem CID 102721621) has the molecular formula C12H13F6NO2 and a molecular weight of 317.23 g/mol. Its IUPAC name is 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-propoxyaniline.

Molecular Properties

Compound Name3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-propoxyaniline
PubChem CID102721621
Molecular FormulaC12H13F6NO2
Molecular Weight317.23 g/mol
Exact Mass317.09
IUPAC Name3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-propoxyaniline
SMILESCCCOc1cc(N)cc(OC(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C12H13F6NO2/c1-2-3-20-8-4-7(19)5-9(6-8)21-10(11(13,14)15)12(16,17)18/h4-6,10H,2-3,19H2,1H3
InChIKeyNJSNELTVJRIOKF-UHFFFAOYSA-N
XLogP3.93
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-propoxyaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-5-propoxyaniline
CID 80752315
3-(2-ethoxyethoxy)-5-propoxyaniline
CID 80748385
3-ethoxy-5-(3,3,3-trifluoropropoxy)aniline
CID 82954400
5-propoxy-3-N-(3,3,3-trifluoropropyl)benzene-1,3-diamine
CID 80734994
2-ethoxy-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)aniline
CID 102721653
3-(cyclopentylmethoxy)-5-propoxyaniline
CID 80749152
3-pentoxy-5-(trifluoromethyl)aniline
CID 82995842
3-cyclopentyloxy-5-propoxyaniline
CID 80749428
5-propoxy-3-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine
CID 83142729
3-(oxetan-3-yloxy)-5-propoxyaniline
CID 102605481
1-propoxy-3,5-bis(trifluoromethyl)benzene
CID 23395147
3,5-diethoxyaniline
CID 22605063

Frequently Asked Questions

What is the IUPAC name of 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-propoxyaniline?
The IUPAC name of 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-propoxyaniline (CID 102721621) is 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-propoxyaniline.
What is the SMILES notation for 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-propoxyaniline?
The canonical SMILES for 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-propoxyaniline is CCCOc1cc(N)cc(OC(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-propoxyaniline?
The InChIKey is NJSNELTVJRIOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F6NO2/c1-2-3-20-8-4-7(19)5-9(6-8)21-10(11(13,14)15)12(16,17)18/h4-6,10H,2-3,19H2,1H3.
What are the key properties of 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-propoxyaniline?
3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-propoxyaniline has a molecular weight of 317.23 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-propoxyaniline is sourced from PubChem (CID 102721621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).