4,4,4-trifluoro-3-(nitromethyl)butanenitrile

C5H5F3N2O2 — CID 18983392

IUPAC4,4,4-trifluoro-3-(nitromethyl)butanenitrile
SMILESN#CCC(C[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C5H5F3N2O2/c6-5(7,8)4(1-2-9)3-10(11)12/h4H,1,3H2
InChIKeyGOFTWRBYBNPCPV-UHFFFAOYSA-N
MW182.10 g/mol
LogP1.36
Rot. Bonds3

About 4,4,4-trifluoro-3-(nitromethyl)butanenitrile

4,4,4-trifluoro-3-(nitromethyl)butanenitrile (PubChem CID 18983392) has the molecular formula C5H5F3N2O2 and a molecular weight of 182.10 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(nitromethyl)butanenitrile.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(nitromethyl)butanenitrile
PubChem CID18983392
Molecular FormulaC5H5F3N2O2
Molecular Weight182.10 g/mol
Exact Mass182.03
IUPAC Name4,4,4-trifluoro-3-(nitromethyl)butanenitrile
SMILESN#CCC(C[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C5H5F3N2O2/c6-5(7,8)4(1-2-9)3-10(11)12/h4H,1,3H2
InChIKeyGOFTWRBYBNPCPV-UHFFFAOYSA-N
XLogP1.36
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.10
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(nitromethyl)butanenitrile?
The IUPAC name of 4,4,4-trifluoro-3-(nitromethyl)butanenitrile (CID 18983392) is 4,4,4-trifluoro-3-(nitromethyl)butanenitrile.
What is the SMILES notation for 4,4,4-trifluoro-3-(nitromethyl)butanenitrile?
The canonical SMILES for 4,4,4-trifluoro-3-(nitromethyl)butanenitrile is N#CCC(C[N+](=O)[O-])C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(nitromethyl)butanenitrile?
The InChIKey is GOFTWRBYBNPCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3N2O2/c6-5(7,8)4(1-2-9)3-10(11)12/h4H,1,3H2.
What are the key properties of 4,4,4-trifluoro-3-(nitromethyl)butanenitrile?
4,4,4-trifluoro-3-(nitromethyl)butanenitrile has a molecular weight of 182.10 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(nitromethyl)butanenitrile is sourced from PubChem (CID 18983392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).