4-[2-cyanoethyl(trifluoromethyl)phosphoryl]butanenitrile

C8H10F3N2OP — CID 167165565

IUPAC4-[2-cyanoethyl(trifluoromethyl)phosphoryl]butanenitrile
SMILESN#CCCCP(=O)(CCC#N)C(F)(F)F
InChIInChI=1S/C8H10F3N2OP/c9-8(10,11)15(14,7-3-5-13)6-2-1-4-12/h1-3,6-7H2
InChIKeyCRUKKHCZTRQRFY-UHFFFAOYSA-N
MW238.15 g/mol
LogP3.09
Rot. Bonds5

About 4-[2-cyanoethyl(trifluoromethyl)phosphoryl]butanenitrile

4-[2-cyanoethyl(trifluoromethyl)phosphoryl]butanenitrile (PubChem CID 167165565) has the molecular formula C8H10F3N2OP and a molecular weight of 238.15 g/mol. Its IUPAC name is 4-[2-cyanoethyl(trifluoromethyl)phosphoryl]butanenitrile.

Molecular Properties

Compound Name4-[2-cyanoethyl(trifluoromethyl)phosphoryl]butanenitrile
PubChem CID167165565
Molecular FormulaC8H10F3N2OP
Molecular Weight238.15 g/mol
Exact Mass238.05
IUPAC Name4-[2-cyanoethyl(trifluoromethyl)phosphoryl]butanenitrile
SMILESN#CCCCP(=O)(CCC#N)C(F)(F)F
InChIInChI=1S/C8H10F3N2OP/c9-8(10,11)15(14,7-3-5-13)6-2-1-4-12/h1-3,6-7H2
InChIKeyCRUKKHCZTRQRFY-UHFFFAOYSA-N
XLogP3.09
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.15
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-cyanoethyl(trifluoromethyl)phosphoryl]butanenitrile?
The IUPAC name of 4-[2-cyanoethyl(trifluoromethyl)phosphoryl]butanenitrile (CID 167165565) is 4-[2-cyanoethyl(trifluoromethyl)phosphoryl]butanenitrile.
What is the SMILES notation for 4-[2-cyanoethyl(trifluoromethyl)phosphoryl]butanenitrile?
The canonical SMILES for 4-[2-cyanoethyl(trifluoromethyl)phosphoryl]butanenitrile is N#CCCCP(=O)(CCC#N)C(F)(F)F.
What is the InChIKey of 4-[2-cyanoethyl(trifluoromethyl)phosphoryl]butanenitrile?
The InChIKey is CRUKKHCZTRQRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N2OP/c9-8(10,11)15(14,7-3-5-13)6-2-1-4-12/h1-3,6-7H2.
What are the key properties of 4-[2-cyanoethyl(trifluoromethyl)phosphoryl]butanenitrile?
4-[2-cyanoethyl(trifluoromethyl)phosphoryl]butanenitrile has a molecular weight of 238.15 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyanoethyl(trifluoromethyl)phosphoryl]butanenitrile is sourced from PubChem (CID 167165565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).