2-amino-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-phenylpropanenitrile

C12H10F6N2O — CID 102722776

IUPAC2-amino-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-phenylpropanenitrile
SMILESN#CC(N)(COC(C(F)(F)F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H10F6N2O/c13-11(14,15)9(12(16,17)18)21-7-10(20,6-19)8-4-2-1-3-5-8/h1-5,9H,7,20H2
InChIKeyOTRUKWLHSRGZKU-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.87
Rot. Bonds4

About 2-amino-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-phenylpropanenitrile

2-amino-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-phenylpropanenitrile (PubChem CID 102722776) has the molecular formula C12H10F6N2O and a molecular weight of 312.21 g/mol. Its IUPAC name is 2-amino-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-phenylpropanenitrile.

Molecular Properties

Compound Name2-amino-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-phenylpropanenitrile
PubChem CID102722776
Molecular FormulaC12H10F6N2O
Molecular Weight312.21 g/mol
Exact Mass312.07
IUPAC Name2-amino-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-phenylpropanenitrile
SMILESN#CC(N)(COC(C(F)(F)F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H10F6N2O/c13-11(14,15)9(12(16,17)18)21-7-10(20,6-19)8-4-2-1-3-5-8/h1-5,9H,7,20H2
InChIKeyOTRUKWLHSRGZKU-UHFFFAOYSA-N
XLogP2.87
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-4-[methyl(3,3,3-trifluoropropyl)amino]-2-phenylbutanenitrile
CID 116692620
2-amino-2-phenyl-4-[propyl(2,2,2-trifluoroethyl)amino]butanenitrile
CID 116692474
2-amino-4-(2-cyclopropylethoxy)-2-phenylbutanenitrile
CID 114157788
2-amino-4-[ethyl(propan-2-yl)amino]-2-phenylbutanenitrile
CID 116692380
2-amino-4-(2,5-difluorophenoxy)-2-phenylbutanenitrile
CID 116692970
2-amino-4-(2-methylpentoxy)-2-phenylbutanenitrile
CID 103284840
2-amino-2-phenyl-4-pyridin-2-ylsulfanylbutanenitrile
CID 116693137
2-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylbutanenitrile
CID 116693415
(2R)-2-chloro-2-fluoro-2-phenylacetonitrile
CID 26986003
2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylbutanenitrile
CID 116693277
2-amino-3-[(2-chlorophenyl)methylsulfanyl]-2-phenylpropanenitrile
CID 103289496
2-amino-4-[1-cyclopropylethyl(methyl)amino]-2-phenylbutanenitrile
CID 116692435

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-phenylpropanenitrile?
The IUPAC name of 2-amino-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-phenylpropanenitrile (CID 102722776) is 2-amino-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-phenylpropanenitrile.
What is the SMILES notation for 2-amino-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-phenylpropanenitrile?
The canonical SMILES for 2-amino-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-phenylpropanenitrile is N#CC(N)(COC(C(F)(F)F)C(F)(F)F)c1ccccc1.
What is the InChIKey of 2-amino-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-phenylpropanenitrile?
The InChIKey is OTRUKWLHSRGZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F6N2O/c13-11(14,15)9(12(16,17)18)21-7-10(20,6-19)8-4-2-1-3-5-8/h1-5,9H,7,20H2.
What are the key properties of 2-amino-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-phenylpropanenitrile?
2-amino-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-phenylpropanenitrile has a molecular weight of 312.21 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-phenylpropanenitrile is sourced from PubChem (CID 102722776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).