4,4-bis(4-fluorophenyl)but-3-enyl-propan-2-ylazanium chloride

C19H22ClF2N — CID 110168456

IUPAC4,4-bis(4-fluorophenyl)but-3-enyl-propan-2-ylazanium chloride
SMILESCC(C)[NH2+]CCC=C(c1ccc(F)cc1)c1ccc(F)cc1.[Cl-]
InChIInChI=1S/C19H21F2N.ClH/c1-14(2)22-13-3-4-19(15-5-9-17(20)10-6-15)16-7-11-18(21)12-8-16;/h4-12,14,22H,3,13H2,1-2H3;1H
InChIKeyOULCSECQVGMKJW-UHFFFAOYSA-N
MW337.84 g/mol
LogP0.76
Rot. Bonds6

About 4,4-bis(4-fluorophenyl)but-3-enyl-propan-2-ylazanium chloride

4,4-bis(4-fluorophenyl)but-3-enyl-propan-2-ylazanium chloride (PubChem CID 110168456) has the molecular formula C19H22ClF2N and a molecular weight of 337.84 g/mol. Its IUPAC name is 4,4-bis(4-fluorophenyl)but-3-enyl-propan-2-ylazanium chloride.

Molecular Properties

Compound Name4,4-bis(4-fluorophenyl)but-3-enyl-propan-2-ylazanium chloride
PubChem CID110168456
Molecular FormulaC19H22ClF2N
Molecular Weight337.84 g/mol
Exact Mass337.14
IUPAC Name4,4-bis(4-fluorophenyl)but-3-enyl-propan-2-ylazanium chloride
SMILESCC(C)[NH2+]CCC=C(c1ccc(F)cc1)c1ccc(F)cc1.[Cl-]
InChIInChI=1S/C19H21F2N.ClH/c1-14(2)22-13-3-4-19(15-5-9-17(20)10-6-15)16-7-11-18(21)12-8-16;/h4-12,14,22H,3,13H2,1-2H3;1H
InChIKeyOULCSECQVGMKJW-UHFFFAOYSA-N
XLogP0.76
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.84
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4,4-bis(4-fluorophenyl)but-3-enyl-tert-butylazanium;chloride;hydrate
CID 110168444
3,3-bis(4-fluorophenyl)prop-2-en-1-ol
CID 71352890
1-(4-bromo-1-phenylbut-1-enyl)-4-fluorobenzene
CID 57258475
(2R)-4,4-bis(4-fluorophenyl)but-3-en-2-ol
CID 139263654
1-fluoro-4-[(E)-1-[4-(trifluoromethoxy)phenyl]pent-1-enyl]benzene
CID 158698119
(E)-3-(4-fluorophenyl)-N,N-dimethyl-3-phenylprop-2-en-1-amine
CID 6538063
(Z)-3-(4-fluorophenyl)-N,N-dimethyl-3-phenylprop-2-en-1-amine;hydrochloride
CID 21116502
(Z)-3-(4-fluorophenyl)-3-(4-iodophenyl)prop-2-en-1-ol
CID 141177290
(E)-5-(4-fluorophenyl)-5-pyridin-3-ylpent-4-en-1-ol
CID 15087804
2-[4,4-bis(4-fluorophenyl)but-3-enyl]isoindole-1,3-dione
CID 110168474
(E)-3-(4-fluorophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine
CID 12717111
1-(4-fluorophenyl)-2-methylpentane-1,4-dione
CID 64720461

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(4-fluorophenyl)but-3-enyl-propan-2-ylazanium chloride?
The IUPAC name of 4,4-bis(4-fluorophenyl)but-3-enyl-propan-2-ylazanium chloride (CID 110168456) is 4,4-bis(4-fluorophenyl)but-3-enyl-propan-2-ylazanium chloride.
What is the SMILES notation for 4,4-bis(4-fluorophenyl)but-3-enyl-propan-2-ylazanium chloride?
The canonical SMILES for 4,4-bis(4-fluorophenyl)but-3-enyl-propan-2-ylazanium chloride is CC(C)[NH2+]CCC=C(c1ccc(F)cc1)c1ccc(F)cc1.[Cl-].
What is the InChIKey of 4,4-bis(4-fluorophenyl)but-3-enyl-propan-2-ylazanium chloride?
The InChIKey is OULCSECQVGMKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N.ClH/c1-14(2)22-13-3-4-19(15-5-9-17(20)10-6-15)16-7-11-18(21)12-8-16;/h4-12,14,22H,3,13H2,1-2H3;1H.
What are the key properties of 4,4-bis(4-fluorophenyl)but-3-enyl-propan-2-ylazanium chloride?
4,4-bis(4-fluorophenyl)but-3-enyl-propan-2-ylazanium chloride has a molecular weight of 337.84 g/mol, XLogP of 0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(4-fluorophenyl)but-3-enyl-propan-2-ylazanium chloride is sourced from PubChem (CID 110168456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).