4-acetyl-4-(trifluoromethyl)heptanedinitrile

C10H11F3N2O — CID 102279393

IUPAC4-acetyl-4-(trifluoromethyl)heptanedinitrile
SMILESCC(=O)C(CCC#N)(CCC#N)C(F)(F)F
InChIInChI=1S/C10H11F3N2O/c1-8(16)9(4-2-6-14,5-3-7-15)10(11,12)13/h2-5H2,1H3
InChIKeyKTOUSBNPGDMNKF-UHFFFAOYSA-N
MW232.20 g/mol
LogP2.73
Rot. Bonds5

About 4-acetyl-4-(trifluoromethyl)heptanedinitrile

4-acetyl-4-(trifluoromethyl)heptanedinitrile (PubChem CID 102279393) has the molecular formula C10H11F3N2O and a molecular weight of 232.20 g/mol. Its IUPAC name is 4-acetyl-4-(trifluoromethyl)heptanedinitrile.

Molecular Properties

Compound Name4-acetyl-4-(trifluoromethyl)heptanedinitrile
PubChem CID102279393
Molecular FormulaC10H11F3N2O
Molecular Weight232.20 g/mol
Exact Mass232.08
IUPAC Name4-acetyl-4-(trifluoromethyl)heptanedinitrile
SMILESCC(=O)C(CCC#N)(CCC#N)C(F)(F)F
InChIInChI=1S/C10H11F3N2O/c1-8(16)9(4-2-6-14,5-3-7-15)10(11,12)13/h2-5H2,1H3
InChIKeyKTOUSBNPGDMNKF-UHFFFAOYSA-N
XLogP2.73
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-4-(trifluoromethyl)heptanedinitrile?
The IUPAC name of 4-acetyl-4-(trifluoromethyl)heptanedinitrile (CID 102279393) is 4-acetyl-4-(trifluoromethyl)heptanedinitrile.
What is the SMILES notation for 4-acetyl-4-(trifluoromethyl)heptanedinitrile?
The canonical SMILES for 4-acetyl-4-(trifluoromethyl)heptanedinitrile is CC(=O)C(CCC#N)(CCC#N)C(F)(F)F.
What is the InChIKey of 4-acetyl-4-(trifluoromethyl)heptanedinitrile?
The InChIKey is KTOUSBNPGDMNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O/c1-8(16)9(4-2-6-14,5-3-7-15)10(11,12)13/h2-5H2,1H3.
What are the key properties of 4-acetyl-4-(trifluoromethyl)heptanedinitrile?
4-acetyl-4-(trifluoromethyl)heptanedinitrile has a molecular weight of 232.20 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-4-(trifluoromethyl)heptanedinitrile is sourced from PubChem (CID 102279393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).