3,3-bis(3-fluorophenyl)prop-2-enyl-methylazanium chloride

C16H16ClF2N — CID 30512

IUPAC3,3-bis(3-fluorophenyl)prop-2-enyl-methylazanium chloride
SMILESC[NH2+]CC=C(c1cccc(F)c1)c1cccc(F)c1.[Cl-]
InChIInChI=1S/C16H15F2N.ClH/c1-19-9-8-16(12-4-2-6-14(17)10-12)13-5-3-7-15(18)11-13;/h2-8,10-11,19H,9H2,1H3;1H
InChIKeyLVQRQSCTKFPBSE-UHFFFAOYSA-N
MW295.76 g/mol
LogP-0.41
Rot. Bonds4

About 3,3-bis(3-fluorophenyl)prop-2-enyl-methylazanium chloride

3,3-bis(3-fluorophenyl)prop-2-enyl-methylazanium chloride (PubChem CID 30512) has the molecular formula C16H16ClF2N and a molecular weight of 295.76 g/mol. Its IUPAC name is 3,3-bis(3-fluorophenyl)prop-2-enyl-methylazanium chloride.

Molecular Properties

Compound Name3,3-bis(3-fluorophenyl)prop-2-enyl-methylazanium chloride
PubChem CID30512
Molecular FormulaC16H16ClF2N
Molecular Weight295.76 g/mol
Exact Mass295.09
IUPAC Name3,3-bis(3-fluorophenyl)prop-2-enyl-methylazanium chloride
SMILESC[NH2+]CC=C(c1cccc(F)c1)c1cccc(F)c1.[Cl-]
InChIInChI=1S/C16H15F2N.ClH/c1-19-9-8-16(12-4-2-6-14(17)10-12)13-5-3-7-15(18)11-13;/h2-8,10-11,19H,9H2,1H3;1H
InChIKeyLVQRQSCTKFPBSE-UHFFFAOYSA-N
XLogP-0.41
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.76
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(3-fluorophenyl)prop-2-enyl-methylazanium chloride?
The IUPAC name of 3,3-bis(3-fluorophenyl)prop-2-enyl-methylazanium chloride (CID 30512) is 3,3-bis(3-fluorophenyl)prop-2-enyl-methylazanium chloride.
What is the SMILES notation for 3,3-bis(3-fluorophenyl)prop-2-enyl-methylazanium chloride?
The canonical SMILES for 3,3-bis(3-fluorophenyl)prop-2-enyl-methylazanium chloride is C[NH2+]CC=C(c1cccc(F)c1)c1cccc(F)c1.[Cl-].
What is the InChIKey of 3,3-bis(3-fluorophenyl)prop-2-enyl-methylazanium chloride?
The InChIKey is LVQRQSCTKFPBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N.ClH/c1-19-9-8-16(12-4-2-6-14(17)10-12)13-5-3-7-15(18)11-13;/h2-8,10-11,19H,9H2,1H3;1H.
What are the key properties of 3,3-bis(3-fluorophenyl)prop-2-enyl-methylazanium chloride?
3,3-bis(3-fluorophenyl)prop-2-enyl-methylazanium chloride has a molecular weight of 295.76 g/mol, XLogP of -0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(3-fluorophenyl)prop-2-enyl-methylazanium chloride is sourced from PubChem (CID 30512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).