3-[(4-benzylphenyl)-chloromethyl]-2-bromofuran

C18H14BrClO — CID 106855653

IUPAC3-[(4-benzylphenyl)-chloromethyl]-2-bromofuran
SMILESClC(c1ccc(Cc2ccccc2)cc1)c1ccoc1Br
InChIInChI=1S/C18H14BrClO/c19-18-16(10-11-21-18)17(20)15-8-6-14(7-9-15)12-13-4-2-1-3-5-13/h1-11,17H,12H2
InChIKeyKQFXTWXQYVBIGQ-UHFFFAOYSA-N
MW361.67 g/mol
LogP5.96
Rot. Bonds4

About 3-[(4-benzylphenyl)-chloromethyl]-2-bromofuran

3-[(4-benzylphenyl)-chloromethyl]-2-bromofuran (PubChem CID 106855653) has the molecular formula C18H14BrClO and a molecular weight of 361.67 g/mol. Its IUPAC name is 3-[(4-benzylphenyl)-chloromethyl]-2-bromofuran.

Molecular Properties

Compound Name3-[(4-benzylphenyl)-chloromethyl]-2-bromofuran
PubChem CID106855653
Molecular FormulaC18H14BrClO
Molecular Weight361.67 g/mol
Exact Mass359.99
IUPAC Name3-[(4-benzylphenyl)-chloromethyl]-2-bromofuran
SMILESClC(c1ccc(Cc2ccccc2)cc1)c1ccoc1Br
InChIInChI=1S/C18H14BrClO/c19-18-16(10-11-21-18)17(20)15-8-6-14(7-9-15)12-13-4-2-1-3-5-13/h1-11,17H,12H2
InChIKeyKQFXTWXQYVBIGQ-UHFFFAOYSA-N
XLogP5.96
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.67
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4-benzylphenyl)-(2-bromofuran-3-yl)methanol
CID 106855403
2-bromo-3-[(4-tert-butylphenyl)-chloromethyl]furan
CID 106855489
3-[(4-benzylphenyl)-chloromethyl]-4-methylthiophene
CID 79809014
3-[chloro-(4-ethylphenyl)methyl]-2-methylfuran
CID 61085601
1-(2-bromofuran-3-yl)-N-methyl-2-(4-propan-2-ylphenyl)ethanamine
CID 106857333
3-[1-benzothiophen-3-yl(chloro)methyl]-2-bromofuran
CID 106855502
phenyl(113C)methylbenzene
CID 11194569
1-bromo-2-[chloro-[4-(2-methylpropyl)phenyl]methyl]benzene
CID 63430575
6-[(2-bromofuran-3-yl)-chloromethyl]-3-propyl-1,3-benzoxazol-2-one
CID 106855620
1,4-dibenzylbenzene;ethane
CID 91406396
1-benzyl-4-[(4-benzylphenyl)methyl]benzene;1,4-dibenzylbenzene;ethane
CID 158067654
6-[(2-bromofuran-3-yl)-chloromethyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 106855636

Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzylphenyl)-chloromethyl]-2-bromofuran?
The IUPAC name of 3-[(4-benzylphenyl)-chloromethyl]-2-bromofuran (CID 106855653) is 3-[(4-benzylphenyl)-chloromethyl]-2-bromofuran.
What is the SMILES notation for 3-[(4-benzylphenyl)-chloromethyl]-2-bromofuran?
The canonical SMILES for 3-[(4-benzylphenyl)-chloromethyl]-2-bromofuran is ClC(c1ccc(Cc2ccccc2)cc1)c1ccoc1Br.
What is the InChIKey of 3-[(4-benzylphenyl)-chloromethyl]-2-bromofuran?
The InChIKey is KQFXTWXQYVBIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrClO/c19-18-16(10-11-21-18)17(20)15-8-6-14(7-9-15)12-13-4-2-1-3-5-13/h1-11,17H,12H2.
What are the key properties of 3-[(4-benzylphenyl)-chloromethyl]-2-bromofuran?
3-[(4-benzylphenyl)-chloromethyl]-2-bromofuran has a molecular weight of 361.67 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzylphenyl)-chloromethyl]-2-bromofuran is sourced from PubChem (CID 106855653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).