3,4,4-trifluorobutanimidate;hydrochloride

C4H6ClF3NO- — CID 18376726

IUPAC3,4,4-trifluorobutanimidate;hydrochloride
SMILESCl.[H]/N=C(\[O-])CC(F)C(F)F
InChIInChI=1S/C4H6F3NO.ClH/c5-2(4(6)7)1-3(8)9;/h2,4H,1H2,(H2,8,9);1H/p-1
InChIKeyBKVHPZBBFHZEBB-UHFFFAOYSA-M
MW176.55 g/mol
LogP0.74
Rot. Bonds3

About 3,4,4-trifluorobutanimidate;hydrochloride

3,4,4-trifluorobutanimidate;hydrochloride (PubChem CID 18376726) has the molecular formula C4H6ClF3NO- and a molecular weight of 176.55 g/mol. Its IUPAC name is 3,4,4-trifluorobutanimidate;hydrochloride.

Molecular Properties

Compound Name3,4,4-trifluorobutanimidate;hydrochloride
PubChem CID18376726
Molecular FormulaC4H6ClF3NO-
Molecular Weight176.55 g/mol
Exact Mass176.01
IUPAC Name3,4,4-trifluorobutanimidate;hydrochloride
SMILESCl.[H]/N=C(\[O-])CC(F)C(F)F
InChIInChI=1S/C4H6F3NO.ClH/c5-2(4(6)7)1-3(8)9;/h2,4H,1H2,(H2,8,9);1H/p-1
InChIKeyBKVHPZBBFHZEBB-UHFFFAOYSA-M
XLogP0.74
TPSA46.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.55
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Methyl 3,3,3-trifluoropropanimidate hydrochloride
CID 146012705
4,4,4-Trifluorobutanimidate;hydrochloride
CID 18377019
Chloro 2-fluorobutanimidate
CID 87322821
2-Fluorobutanimidate;hydrochloride
CID 18322416

Frequently Asked Questions

What is the IUPAC name of 3,4,4-trifluorobutanimidate;hydrochloride?
The IUPAC name of 3,4,4-trifluorobutanimidate;hydrochloride (CID 18376726) is 3,4,4-trifluorobutanimidate;hydrochloride.
What is the SMILES notation for 3,4,4-trifluorobutanimidate;hydrochloride?
The canonical SMILES for 3,4,4-trifluorobutanimidate;hydrochloride is Cl.[H]/N=C(\[O-])CC(F)C(F)F.
What is the InChIKey of 3,4,4-trifluorobutanimidate;hydrochloride?
The InChIKey is BKVHPZBBFHZEBB-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H6F3NO.ClH/c5-2(4(6)7)1-3(8)9;/h2,4H,1H2,(H2,8,9);1H/p-1.
What are the key properties of 3,4,4-trifluorobutanimidate;hydrochloride?
3,4,4-trifluorobutanimidate;hydrochloride has a molecular weight of 176.55 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trifluorobutanimidate;hydrochloride is sourced from PubChem (CID 18376726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).