4,4,4-trifluorobutanimidate;hydrochloride

C4H6ClF3NO- — CID 18377019

IUPAC4,4,4-trifluorobutanimidate;hydrochloride
SMILESCl.[H]/N=C(\[O-])CCC(F)(F)F
InChIInChI=1S/C4H6F3NO.ClH/c5-4(6,7)2-1-3(8)9;/h1-2H2,(H2,8,9);1H/p-1
InChIKeyBSVWIAWUFJYSCD-UHFFFAOYSA-M
MW176.54 g/mol
LogP1.09
Rot. Bonds2

About 4,4,4-trifluorobutanimidate;hydrochloride

4,4,4-trifluorobutanimidate;hydrochloride (PubChem CID 18377019) has the molecular formula C4H6ClF3NO- and a molecular weight of 176.54 g/mol. Its IUPAC name is 4,4,4-trifluorobutanimidate;hydrochloride.

Molecular Properties

Compound Name4,4,4-trifluorobutanimidate;hydrochloride
PubChem CID18377019
Molecular FormulaC4H6ClF3NO-
Molecular Weight176.54 g/mol
Exact Mass176.01
IUPAC Name4,4,4-trifluorobutanimidate;hydrochloride
SMILESCl.[H]/N=C(\[O-])CCC(F)(F)F
InChIInChI=1S/C4H6F3NO.ClH/c5-4(6,7)2-1-3(8)9;/h1-2H2,(H2,8,9);1H/p-1
InChIKeyBSVWIAWUFJYSCD-UHFFFAOYSA-M
XLogP1.09
TPSA46.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.54
LogP ≤ 51.09
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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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobutanimidate;hydrochloride?
The IUPAC name of 4,4,4-trifluorobutanimidate;hydrochloride (CID 18377019) is 4,4,4-trifluorobutanimidate;hydrochloride.
What is the SMILES notation for 4,4,4-trifluorobutanimidate;hydrochloride?
The canonical SMILES for 4,4,4-trifluorobutanimidate;hydrochloride is Cl.[H]/N=C(\[O-])CCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluorobutanimidate;hydrochloride?
The InChIKey is BSVWIAWUFJYSCD-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H6F3NO.ClH/c5-4(6,7)2-1-3(8)9;/h1-2H2,(H2,8,9);1H/p-1.
What are the key properties of 4,4,4-trifluorobutanimidate;hydrochloride?
4,4,4-trifluorobutanimidate;hydrochloride has a molecular weight of 176.54 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobutanimidate;hydrochloride is sourced from PubChem (CID 18377019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).