3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-(propylamino)propanenitrile

C9H12F6N2O — CID 102722772

IUPAC3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-(propylamino)propanenitrile
SMILESCCCNC(C#N)COC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H12F6N2O/c1-2-3-17-6(4-16)5-18-7(8(10,11)12)9(13,14)15/h6-7,17H,2-3,5H2,1H3
InChIKeyGUQKVMXHMSMOFQ-UHFFFAOYSA-N
MW278.20 g/mol
LogP2.39
Rot. Bonds6

About 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-(propylamino)propanenitrile

3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-(propylamino)propanenitrile (PubChem CID 102722772) has the molecular formula C9H12F6N2O and a molecular weight of 278.20 g/mol. Its IUPAC name is 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-(propylamino)propanenitrile.

Molecular Properties

Compound Name3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-(propylamino)propanenitrile
PubChem CID102722772
Molecular FormulaC9H12F6N2O
Molecular Weight278.20 g/mol
Exact Mass278.09
IUPAC Name3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-(propylamino)propanenitrile
SMILESCCCNC(C#N)COC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H12F6N2O/c1-2-3-17-6(4-16)5-18-7(8(10,11)12)9(13,14)15/h6-7,17H,2-3,5H2,1H3
InChIKeyGUQKVMXHMSMOFQ-UHFFFAOYSA-N
XLogP2.39
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.20
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(propylamino)-4-(1,1,1-trifluoropropan-2-yloxy)butanenitrile
CID 66277224
4-[(2-methylpropan-2-yl)oxy]-2-(propylamino)butanenitrile
CID 63028202
4-[2-(2-methylpropoxy)ethoxy]-2-(propylamino)butanenitrile
CID 106448768
4-(3-methylbutoxy)-2-(propylamino)butanenitrile
CID 63029560
2-(propylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile
CID 63027571
4-(2,3,4,5,6-pentafluorophenoxy)-2-(propylamino)butanenitrile
CID 63029616
2-(2-hydroxyethylamino)pentanenitrile
CID 62586058
4,4,4-trifluoro-1-propan-2-yloxy-N-propyl-3-(trifluoromethyl)butan-2-amine
CID 103312155
N-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethyl]pentan-2-amine
CID 102723313
ethyl 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-(propan-2-ylamino)propanoate
CID 102722884
4-(2-tert-butylphenoxy)-2-(propylamino)butanenitrile
CID 63029977
ethyl 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-(methylamino)propanoate
CID 102722829

Frequently Asked Questions

What is the IUPAC name of 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-(propylamino)propanenitrile?
The IUPAC name of 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-(propylamino)propanenitrile (CID 102722772) is 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-(propylamino)propanenitrile.
What is the SMILES notation for 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-(propylamino)propanenitrile?
The canonical SMILES for 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-(propylamino)propanenitrile is CCCNC(C#N)COC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-(propylamino)propanenitrile?
The InChIKey is GUQKVMXHMSMOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F6N2O/c1-2-3-17-6(4-16)5-18-7(8(10,11)12)9(13,14)15/h6-7,17H,2-3,5H2,1H3.
What are the key properties of 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-(propylamino)propanenitrile?
3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-(propylamino)propanenitrile has a molecular weight of 278.20 g/mol, XLogP of 2.39, 6 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)-2-(propylamino)propanenitrile is sourced from PubChem (CID 102722772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).