4,4,4-trifluoro-3-(propan-2-ylamino)butanenitrile

C7H11F3N2 — CID 140629511

IUPAC4,4,4-trifluoro-3-(propan-2-ylamino)butanenitrile
SMILESCC(C)NC(CC#N)C(F)(F)F
InChIInChI=1S/C7H11F3N2/c1-5(2)12-6(3-4-11)7(8,9)10/h5-6,12H,3H2,1-2H3
InChIKeyONNHHDDUAIBKFD-UHFFFAOYSA-N
MW180.17 g/mol
LogP1.83
Rot. Bonds3

About 4,4,4-trifluoro-3-(propan-2-ylamino)butanenitrile

4,4,4-trifluoro-3-(propan-2-ylamino)butanenitrile (PubChem CID 140629511) has the molecular formula C7H11F3N2 and a molecular weight of 180.17 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(propan-2-ylamino)butanenitrile.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(propan-2-ylamino)butanenitrile
PubChem CID140629511
Molecular FormulaC7H11F3N2
Molecular Weight180.17 g/mol
Exact Mass180.09
IUPAC Name4,4,4-trifluoro-3-(propan-2-ylamino)butanenitrile
SMILESCC(C)NC(CC#N)C(F)(F)F
InChIInChI=1S/C7H11F3N2/c1-5(2)12-6(3-4-11)7(8,9)10/h5-6,12H,3H2,1-2H3
InChIKeyONNHHDDUAIBKFD-UHFFFAOYSA-N
XLogP1.83
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(propan-2-ylamino)butanenitrile?
The IUPAC name of 4,4,4-trifluoro-3-(propan-2-ylamino)butanenitrile (CID 140629511) is 4,4,4-trifluoro-3-(propan-2-ylamino)butanenitrile.
What is the SMILES notation for 4,4,4-trifluoro-3-(propan-2-ylamino)butanenitrile?
The canonical SMILES for 4,4,4-trifluoro-3-(propan-2-ylamino)butanenitrile is CC(C)NC(CC#N)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(propan-2-ylamino)butanenitrile?
The InChIKey is ONNHHDDUAIBKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2/c1-5(2)12-6(3-4-11)7(8,9)10/h5-6,12H,3H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-3-(propan-2-ylamino)butanenitrile?
4,4,4-trifluoro-3-(propan-2-ylamino)butanenitrile has a molecular weight of 180.17 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(propan-2-ylamino)butanenitrile is sourced from PubChem (CID 140629511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).