1-[(E)-4-(3-bromo-2-methylphenyl)but-3-enyl]-3,3-difluoropyrrolidine

C15H18BrF2N — CID 146437890

IUPAC1-[(E)-4-(3-bromo-2-methylphenyl)but-3-enyl]-3,3-difluoropyrrolidine
SMILESCc1c(Br)cccc1/C=C/CCN1CCC(F)(F)C1
InChIInChI=1S/C15H18BrF2N/c1-12-13(6-4-7-14(12)16)5-2-3-9-19-10-8-15(17,18)11-19/h2,4-7H,3,8-11H2,1H3/b5-2+
InChIKeyFHRLOSBXGYBJMJ-GORDUTHDSA-N
MW330.22 g/mol
LogP4.50
Rot. Bonds4

About 1-[(E)-4-(3-bromo-2-methylphenyl)but-3-enyl]-3,3-difluoropyrrolidine

1-[(E)-4-(3-bromo-2-methylphenyl)but-3-enyl]-3,3-difluoropyrrolidine (PubChem CID 146437890) has the molecular formula C15H18BrF2N and a molecular weight of 330.22 g/mol. Its IUPAC name is 1-[(E)-4-(3-bromo-2-methylphenyl)but-3-enyl]-3,3-difluoropyrrolidine.

Molecular Properties

Compound Name1-[(E)-4-(3-bromo-2-methylphenyl)but-3-enyl]-3,3-difluoropyrrolidine
PubChem CID146437890
Molecular FormulaC15H18BrF2N
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Name1-[(E)-4-(3-bromo-2-methylphenyl)but-3-enyl]-3,3-difluoropyrrolidine
SMILESCc1c(Br)cccc1/C=C/CCN1CCC(F)(F)C1
InChIInChI=1S/C15H18BrF2N/c1-12-13(6-4-7-14(12)16)5-2-3-9-19-10-8-15(17,18)11-19/h2,4-7H,3,8-11H2,1H3/b5-2+
InChIKeyFHRLOSBXGYBJMJ-GORDUTHDSA-N
XLogP4.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-(3-bromo-2-methylphenyl)but-3-enyl]-3,3-difluoropyrrolidine?
The IUPAC name of 1-[(E)-4-(3-bromo-2-methylphenyl)but-3-enyl]-3,3-difluoropyrrolidine (CID 146437890) is 1-[(E)-4-(3-bromo-2-methylphenyl)but-3-enyl]-3,3-difluoropyrrolidine.
What is the SMILES notation for 1-[(E)-4-(3-bromo-2-methylphenyl)but-3-enyl]-3,3-difluoropyrrolidine?
The canonical SMILES for 1-[(E)-4-(3-bromo-2-methylphenyl)but-3-enyl]-3,3-difluoropyrrolidine is Cc1c(Br)cccc1/C=C/CCN1CCC(F)(F)C1.
What is the InChIKey of 1-[(E)-4-(3-bromo-2-methylphenyl)but-3-enyl]-3,3-difluoropyrrolidine?
The InChIKey is FHRLOSBXGYBJMJ-GORDUTHDSA-N. The full InChI is InChI=1S/C15H18BrF2N/c1-12-13(6-4-7-14(12)16)5-2-3-9-19-10-8-15(17,18)11-19/h2,4-7H,3,8-11H2,1H3/b5-2+.
What are the key properties of 1-[(E)-4-(3-bromo-2-methylphenyl)but-3-enyl]-3,3-difluoropyrrolidine?
1-[(E)-4-(3-bromo-2-methylphenyl)but-3-enyl]-3,3-difluoropyrrolidine has a molecular weight of 330.22 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-(3-bromo-2-methylphenyl)but-3-enyl]-3,3-difluoropyrrolidine is sourced from PubChem (CID 146437890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).