4-bromo-N-(3-chloro-4-methoxybutyl)-3-fluorobenzamide

C12H14BrClFNO2 — CID 114163209

IUPAC4-bromo-N-(3-chloro-4-methoxybutyl)-3-fluorobenzamide
SMILESCOCC(Cl)CCNC(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C12H14BrClFNO2/c1-18-7-9(14)4-5-16-12(17)8-2-3-10(13)11(15)6-8/h2-3,6,9H,4-5,7H2,1H3,(H,16,17)
InChIKeyUFYDJFCHMAREFL-UHFFFAOYSA-N
MW338.60 g/mol
LogP2.96
Rot. Bonds6

About 4-bromo-N-(3-chloro-4-methoxybutyl)-3-fluorobenzamide

4-bromo-N-(3-chloro-4-methoxybutyl)-3-fluorobenzamide (PubChem CID 114163209) has the molecular formula C12H14BrClFNO2 and a molecular weight of 338.60 g/mol. Its IUPAC name is 4-bromo-N-(3-chloro-4-methoxybutyl)-3-fluorobenzamide.

Molecular Properties

Compound Name4-bromo-N-(3-chloro-4-methoxybutyl)-3-fluorobenzamide
PubChem CID114163209
Molecular FormulaC12H14BrClFNO2
Molecular Weight338.60 g/mol
Exact Mass336.99
IUPAC Name4-bromo-N-(3-chloro-4-methoxybutyl)-3-fluorobenzamide
SMILESCOCC(Cl)CCNC(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C12H14BrClFNO2/c1-18-7-9(14)4-5-16-12(17)8-2-3-10(13)11(15)6-8/h2-3,6,9H,4-5,7H2,1H3,(H,16,17)
InChIKeyUFYDJFCHMAREFL-UHFFFAOYSA-N
XLogP2.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.60
LogP ≤ 52.96
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

4-bromo-N-(3-chloro-4-methoxybutyl)-3-(trifluoromethyl)benzamide
CID 106243738
4-bromo-3-fluoro-N-(5-methoxypentyl)benzamide
CID 113228456
N-(3-chloro-4-methoxybutyl)-4-methylsulfanylbenzamide
CID 114163276
N-(3-chloro-4-methoxybutyl)-3-hydroxy-4-methoxybenzamide
CID 106244636
4-bromo-N-(4-chloro-1-methoxybutan-2-yl)-3-fluorobenzamide
CID 106155489
N-(3-chloro-4-methoxybutyl)-4-propan-2-ylbenzamide
CID 106244057
3,5-dichloro-N-(3-chloro-4-methoxybutyl)benzamide
CID 106244471
N-(3-chloro-4-methoxybutyl)-3-(difluoromethoxy)benzamide
CID 106243639
methyl 2-[(4-bromo-3-fluorobenzoyl)amino]acetate
CID 47421773
4-bromo-N-[2-(2-chloroethoxy)ethyl]-3-fluorobenzamide
CID 114297825
4-bromo-3-fluoro-N-(2-fluoroethyl)benzamide
CID 130478173
4-bromo-3-fluoro-N-(3-phenylbutyl)benzamide
CID 63525833

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-chloro-4-methoxybutyl)-3-fluorobenzamide?
The IUPAC name of 4-bromo-N-(3-chloro-4-methoxybutyl)-3-fluorobenzamide (CID 114163209) is 4-bromo-N-(3-chloro-4-methoxybutyl)-3-fluorobenzamide.
What is the SMILES notation for 4-bromo-N-(3-chloro-4-methoxybutyl)-3-fluorobenzamide?
The canonical SMILES for 4-bromo-N-(3-chloro-4-methoxybutyl)-3-fluorobenzamide is COCC(Cl)CCNC(=O)c1ccc(Br)c(F)c1.
What is the InChIKey of 4-bromo-N-(3-chloro-4-methoxybutyl)-3-fluorobenzamide?
The InChIKey is UFYDJFCHMAREFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClFNO2/c1-18-7-9(14)4-5-16-12(17)8-2-3-10(13)11(15)6-8/h2-3,6,9H,4-5,7H2,1H3,(H,16,17).
What are the key properties of 4-bromo-N-(3-chloro-4-methoxybutyl)-3-fluorobenzamide?
4-bromo-N-(3-chloro-4-methoxybutyl)-3-fluorobenzamide has a molecular weight of 338.60 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-chloro-4-methoxybutyl)-3-fluorobenzamide is sourced from PubChem (CID 114163209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).