2-bromo-N-[4-(2-chloroethyl)phenyl]furan-3-carboxamide

C13H11BrClNO2 — CID 106856118

IUPAC2-bromo-N-[4-(2-chloroethyl)phenyl]furan-3-carboxamide
SMILESO=C(Nc1ccc(CCCl)cc1)c1ccoc1Br
InChIInChI=1S/C13H11BrClNO2/c14-12-11(6-8-18-12)13(17)16-10-3-1-9(2-4-10)5-7-15/h1-4,6,8H,5,7H2,(H,16,17)
InChIKeyTVYRJYRRZMDDAH-UHFFFAOYSA-N
MW328.59 g/mol
LogP4.08
Rot. Bonds4

About 2-bromo-N-[4-(2-chloroethyl)phenyl]furan-3-carboxamide

2-bromo-N-[4-(2-chloroethyl)phenyl]furan-3-carboxamide (PubChem CID 106856118) has the molecular formula C13H11BrClNO2 and a molecular weight of 328.59 g/mol. Its IUPAC name is 2-bromo-N-[4-(2-chloroethyl)phenyl]furan-3-carboxamide.

Molecular Properties

Compound Name2-bromo-N-[4-(2-chloroethyl)phenyl]furan-3-carboxamide
PubChem CID106856118
Molecular FormulaC13H11BrClNO2
Molecular Weight328.59 g/mol
Exact Mass326.97
IUPAC Name2-bromo-N-[4-(2-chloroethyl)phenyl]furan-3-carboxamide
SMILESO=C(Nc1ccc(CCCl)cc1)c1ccoc1Br
InChIInChI=1S/C13H11BrClNO2/c14-12-11(6-8-18-12)13(17)16-10-3-1-9(2-4-10)5-7-15/h1-4,6,8H,5,7H2,(H,16,17)
InChIKeyTVYRJYRRZMDDAH-UHFFFAOYSA-N
XLogP4.08
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.59
LogP ≤ 54.08
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

2-bromo-N-[4-(2-chloroethyl)phenyl]-3-methylbenzamide
CID 107983954
N-(4-acetylphenyl)-2-bromofuran-3-carboxamide
CID 106852251
methyl N-[4-[(2-bromofuran-3-carbonyl)amino]phenyl]carbamate
CID 106853285
2-bromo-N-(4-ethylsulfonylphenyl)furan-3-carboxamide
CID 106853117
N-[(4-acetamidophenyl)methyl]-2-bromofuran-3-carboxamide
CID 106852888
N-[2-(4-aminophenyl)ethyl]-2-bromofuran-3-carboxamide
CID 106850800
N-[4-(2-chloroethyl)phenyl]-2,3-dimethylbenzamide
CID 114299174
4-[(2-bromofuran-3-carbonyl)amino]-2-chlorobenzoic acid
CID 106850976
2-bromo-N-[4-(triazol-2-yl)phenyl]furan-3-carboxamide
CID 106853025
2-bromo-N-thiophen-3-ylfuran-3-carboxamide
CID 106854104
[4-(2-chloroethyl)phenyl]urea
CID 70156688
2-bromo-N-(4-chlorobutan-2-yl)furan-3-carboxamide
CID 106856184

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-(2-chloroethyl)phenyl]furan-3-carboxamide?
The IUPAC name of 2-bromo-N-[4-(2-chloroethyl)phenyl]furan-3-carboxamide (CID 106856118) is 2-bromo-N-[4-(2-chloroethyl)phenyl]furan-3-carboxamide.
What is the SMILES notation for 2-bromo-N-[4-(2-chloroethyl)phenyl]furan-3-carboxamide?
The canonical SMILES for 2-bromo-N-[4-(2-chloroethyl)phenyl]furan-3-carboxamide is O=C(Nc1ccc(CCCl)cc1)c1ccoc1Br.
What is the InChIKey of 2-bromo-N-[4-(2-chloroethyl)phenyl]furan-3-carboxamide?
The InChIKey is TVYRJYRRZMDDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClNO2/c14-12-11(6-8-18-12)13(17)16-10-3-1-9(2-4-10)5-7-15/h1-4,6,8H,5,7H2,(H,16,17).
What are the key properties of 2-bromo-N-[4-(2-chloroethyl)phenyl]furan-3-carboxamide?
2-bromo-N-[4-(2-chloroethyl)phenyl]furan-3-carboxamide has a molecular weight of 328.59 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-(2-chloroethyl)phenyl]furan-3-carboxamide is sourced from PubChem (CID 106856118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).