5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)furan-2-carboxamide

C12H17BrClNO2 — CID 106355672

IUPAC5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)furan-2-carboxamide
SMILESCC(C)(C)C(CCCl)NC(=O)c1ccc(Br)o1
InChIInChI=1S/C12H17BrClNO2/c1-12(2,3)9(6-7-14)15-11(16)8-4-5-10(13)17-8/h4-5,9H,6-7H2,1-3H3,(H,15,16)
InChIKeyQRTBAXWDUCQTJR-UHFFFAOYSA-N
MW322.63 g/mol
LogP3.82
Rot. Bonds4

About 5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)furan-2-carboxamide

5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)furan-2-carboxamide (PubChem CID 106355672) has the molecular formula C12H17BrClNO2 and a molecular weight of 322.63 g/mol. Its IUPAC name is 5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)furan-2-carboxamide
PubChem CID106355672
Molecular FormulaC12H17BrClNO2
Molecular Weight322.63 g/mol
Exact Mass321.01
IUPAC Name5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)furan-2-carboxamide
SMILESCC(C)(C)C(CCCl)NC(=O)c1ccc(Br)o1
InChIInChI=1S/C12H17BrClNO2/c1-12(2,3)9(6-7-14)15-11(16)8-4-5-10(13)17-8/h4-5,9H,6-7H2,1-3H3,(H,15,16)
InChIKeyQRTBAXWDUCQTJR-UHFFFAOYSA-N
XLogP3.82
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.63
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-chloro-4,4-dimethylpentan-3-yl)furan-2-carboxamide
CID 106355752
4-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)benzamide
CID 106355822
5-bromo-N-(1-chloro-2-methylpropan-2-yl)furan-2-carboxamide
CID 114294942
N-(1-chloro-4,4-dimethylpentan-3-yl)-4-ethylbenzamide
CID 106355559
5-bromo-N-(5-methylhexan-2-yl)furan-2-carboxamide
CID 55028916
5-bromo-N-(4-hydroxybutan-2-yl)furan-2-carboxamide
CID 81049675
5-bromo-N-(1-hydroxy-4-methylpentan-3-yl)furan-2-carboxamide
CID 103750870
5-bromo-N-(1-bromo-3-methylbutan-2-yl)furan-2-carboxamide
CID 114316037
3-[(5-bromofuran-2-carbonyl)amino]butanoic acid
CID 43240633
5-bromo-N-(4-methylsulfinylbutan-2-yl)furan-2-carboxamide
CID 115667810
3-bromo-5-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)benzamide
CID 106355662
N-(1-chloro-4,4-dimethylpentan-3-yl)-5-ethylthiophene-2-carboxamide
CID 106355739

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)furan-2-carboxamide?
The IUPAC name of 5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)furan-2-carboxamide (CID 106355672) is 5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)furan-2-carboxamide is CC(C)(C)C(CCCl)NC(=O)c1ccc(Br)o1.
What is the InChIKey of 5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)furan-2-carboxamide?
The InChIKey is QRTBAXWDUCQTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClNO2/c1-12(2,3)9(6-7-14)15-11(16)8-4-5-10(13)17-8/h4-5,9H,6-7H2,1-3H3,(H,15,16).
What are the key properties of 5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)furan-2-carboxamide?
5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)furan-2-carboxamide has a molecular weight of 322.63 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)furan-2-carboxamide is sourced from PubChem (CID 106355672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).