2-[3-bromo-2-(bromomethyl)-2-(4-chlorophenyl)propyl]furan

C14H13Br2ClO — CID 79455489

IUPAC2-[3-bromo-2-(bromomethyl)-2-(4-chlorophenyl)propyl]furan
SMILESClc1ccc(C(CBr)(CBr)Cc2ccco2)cc1
InChIInChI=1S/C14H13Br2ClO/c15-9-14(10-16,8-13-2-1-7-18-13)11-3-5-12(17)6-4-11/h1-7H,8-10H2
InChIKeyDOUSMJSTCJNJPV-UHFFFAOYSA-N
MW392.52 g/mol
LogP5.20
Rot. Bonds5

About 2-[3-bromo-2-(bromomethyl)-2-(4-chlorophenyl)propyl]furan

2-[3-bromo-2-(bromomethyl)-2-(4-chlorophenyl)propyl]furan (PubChem CID 79455489) has the molecular formula C14H13Br2ClO and a molecular weight of 392.52 g/mol. Its IUPAC name is 2-[3-bromo-2-(bromomethyl)-2-(4-chlorophenyl)propyl]furan.

Molecular Properties

Compound Name2-[3-bromo-2-(bromomethyl)-2-(4-chlorophenyl)propyl]furan
PubChem CID79455489
Molecular FormulaC14H13Br2ClO
Molecular Weight392.52 g/mol
Exact Mass389.90
IUPAC Name2-[3-bromo-2-(bromomethyl)-2-(4-chlorophenyl)propyl]furan
SMILESClc1ccc(C(CBr)(CBr)Cc2ccco2)cc1
InChIInChI=1S/C14H13Br2ClO/c15-9-14(10-16,8-13-2-1-7-18-13)11-3-5-12(17)6-4-11/h1-7H,8-10H2
InChIKeyDOUSMJSTCJNJPV-UHFFFAOYSA-N
XLogP5.20
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.52
LogP ≤ 55.20
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

2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]furan
CID 79455564
4-[3-bromo-2-(bromomethyl)-2-(4-chlorophenyl)propyl]-1,2-difluorobenzene
CID 82927129
2-(2,2,2-trifluoroethyl)furan
CID 67627445
1-(4-chlorophenyl)-2-(furan-2-ylmethylamino)propan-1-ol
CID 82312968
3-(furan-2-yl)-2-methyl-2-(4-methylphenyl)propanenitrile
CID 117048617
N-[2-(4-chlorophenyl)-3-(furan-2-yl)propyl]-2-methylpropan-2-amine
CID 79437864
1-(4-chlorophenyl)-3-(furan-2-yl)propan-2-one
CID 83172819
N-[(1S)-1-(4-chlorophenyl)ethyl]-1-(furan-2-yl)propan-2-amine
CID 81352005
2-(furan-2-ylmethyl)-2-(3-methylphenyl)propane-1,3-diol
CID 79450066
2-(2,4-dichlorophenyl)-3-(furan-2-yl)-2-methylpropanoic acid
CID 117048521
2-(3,4-dichlorophenyl)-3-(furan-2-yl)-2-methylpropanoic acid
CID 117048514
2-(4-chlorophenyl)-3-(furan-2-yl)-N-methoxypropanamide
CID 110618053

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-2-(bromomethyl)-2-(4-chlorophenyl)propyl]furan?
The IUPAC name of 2-[3-bromo-2-(bromomethyl)-2-(4-chlorophenyl)propyl]furan (CID 79455489) is 2-[3-bromo-2-(bromomethyl)-2-(4-chlorophenyl)propyl]furan.
What is the SMILES notation for 2-[3-bromo-2-(bromomethyl)-2-(4-chlorophenyl)propyl]furan?
The canonical SMILES for 2-[3-bromo-2-(bromomethyl)-2-(4-chlorophenyl)propyl]furan is Clc1ccc(C(CBr)(CBr)Cc2ccco2)cc1.
What is the InChIKey of 2-[3-bromo-2-(bromomethyl)-2-(4-chlorophenyl)propyl]furan?
The InChIKey is DOUSMJSTCJNJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br2ClO/c15-9-14(10-16,8-13-2-1-7-18-13)11-3-5-12(17)6-4-11/h1-7H,8-10H2.
What are the key properties of 2-[3-bromo-2-(bromomethyl)-2-(4-chlorophenyl)propyl]furan?
2-[3-bromo-2-(bromomethyl)-2-(4-chlorophenyl)propyl]furan has a molecular weight of 392.52 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-2-(bromomethyl)-2-(4-chlorophenyl)propyl]furan is sourced from PubChem (CID 79455489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).