methyl 3,3,3-trifluoropropanimidate;hydrochloride

C4H7ClF3NO — CID 146012705

IUPACmethyl 3,3,3-trifluoropropanimidate;hydrochloride
SMILESCl.[H]/N=C(/CC(F)(F)F)OC
InChIInChI=1S/C4H6F3NO.ClH/c1-9-3(8)2-4(5,6)7;/h8H,2H2,1H3;1H/b8-3-;
InChIKeyPFHUBVQVIMUCBR-NGRDVXTNSA-N
MW177.55 g/mol
LogP1.98
Rot. Bonds1

About methyl 3,3,3-trifluoropropanimidate;hydrochloride

methyl 3,3,3-trifluoropropanimidate;hydrochloride (PubChem CID 146012705) has the molecular formula C4H7ClF3NO and a molecular weight of 177.55 g/mol. Its IUPAC name is methyl 3,3,3-trifluoropropanimidate;hydrochloride.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoropropanimidate;hydrochloride
PubChem CID146012705
Molecular FormulaC4H7ClF3NO
Molecular Weight177.55 g/mol
Exact Mass177.02
IUPAC Namemethyl 3,3,3-trifluoropropanimidate;hydrochloride
SMILESCl.[H]/N=C(/CC(F)(F)F)OC
InChIInChI=1S/C4H6F3NO.ClH/c1-9-3(8)2-4(5,6)7;/h8H,2H2,1H3;1H/b8-3-;
InChIKeyPFHUBVQVIMUCBR-NGRDVXTNSA-N
XLogP1.98
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.55
LogP ≤ 51.98
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 methyl 3,3,3-trifluoropropanimidate;hydrochloride?
The IUPAC name of methyl 3,3,3-trifluoropropanimidate;hydrochloride (CID 146012705) is methyl 3,3,3-trifluoropropanimidate;hydrochloride.
What is the SMILES notation for methyl 3,3,3-trifluoropropanimidate;hydrochloride?
The canonical SMILES for methyl 3,3,3-trifluoropropanimidate;hydrochloride is Cl.[H]/N=C(/CC(F)(F)F)OC.
What is the InChIKey of methyl 3,3,3-trifluoropropanimidate;hydrochloride?
The InChIKey is PFHUBVQVIMUCBR-NGRDVXTNSA-N. The full InChI is InChI=1S/C4H6F3NO.ClH/c1-9-3(8)2-4(5,6)7;/h8H,2H2,1H3;1H/b8-3-;.
What are the key properties of methyl 3,3,3-trifluoropropanimidate;hydrochloride?
methyl 3,3,3-trifluoropropanimidate;hydrochloride has a molecular weight of 177.55 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoropropanimidate;hydrochloride is sourced from PubChem (CID 146012705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).