3-bromo-N-(2-chloroethyl)-5-fluoro-N-pentan-3-ylbenzamide

C14H18BrClFNO — CID 55188004

IUPAC3-bromo-N-(2-chloroethyl)-5-fluoro-N-pentan-3-ylbenzamide
SMILESCCC(CC)N(CCCl)C(=O)c1cc(F)cc(Br)c1
InChIInChI=1S/C14H18BrClFNO/c1-3-13(4-2)18(6-5-16)14(19)10-7-11(15)9-12(17)8-10/h7-9,13H,3-6H2,1-2H3
InChIKeyJOJKKTXLGYDIAZ-UHFFFAOYSA-N
MW350.66 g/mol
LogP4.46
Rot. Bonds6

About 3-bromo-N-(2-chloroethyl)-5-fluoro-N-pentan-3-ylbenzamide

3-bromo-N-(2-chloroethyl)-5-fluoro-N-pentan-3-ylbenzamide (PubChem CID 55188004) has the molecular formula C14H18BrClFNO and a molecular weight of 350.66 g/mol. Its IUPAC name is 3-bromo-N-(2-chloroethyl)-5-fluoro-N-pentan-3-ylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(2-chloroethyl)-5-fluoro-N-pentan-3-ylbenzamide
PubChem CID55188004
Molecular FormulaC14H18BrClFNO
Molecular Weight350.66 g/mol
Exact Mass349.02
IUPAC Name3-bromo-N-(2-chloroethyl)-5-fluoro-N-pentan-3-ylbenzamide
SMILESCCC(CC)N(CCCl)C(=O)c1cc(F)cc(Br)c1
InChIInChI=1S/C14H18BrClFNO/c1-3-13(4-2)18(6-5-16)14(19)10-7-11(15)9-12(17)8-10/h7-9,13H,3-6H2,1-2H3
InChIKeyJOJKKTXLGYDIAZ-UHFFFAOYSA-N
XLogP4.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.66
LogP ≤ 54.46
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

N-(2-bromoethyl)-3,5-difluoro-N-pentan-3-ylbenzamide
CID 80671421
3-chloro-N-(2-chloroethyl)-5-methyl-N-pentan-3-ylbenzamide
CID 81325136
3-bromo-N-(2-chloroethyl)-5-fluoro-N-(2-methoxyethyl)benzamide
CID 113468238
2,4-dibromo-N-(2-chloroethyl)-N-pentan-3-ylbenzamide
CID 114018643
3-bromo-N-(2-chloroethyl)-4-methoxy-N-pentan-3-ylbenzamide
CID 63398339
N-(2-chloroethyl)-5-iodo-N-pentan-3-ylthiophene-3-carboxamide
CID 79690111
3-bromo-N-(2-methoxyethyl)-5-methyl-N-pentan-3-ylbenzamide
CID 104852335
N-(2-chloroethyl)-2-fluoro-N-pentan-3-ylbenzamide
CID 55185541
1-(3-bromo-5-fluorophenyl)-3-ethylpentan-1-one
CID 82920792
N-(2-chloroethyl)-N-pentan-3-yl-3-propan-2-yloxybenzamide
CID 63398302
N-(2-chloroethyl)-6-methyl-N-pentan-3-ylpyridine-3-carboxamide
CID 63395731
2,5-dichloro-N-(2-chloroethyl)-N-pentan-3-ylbenzamide
CID 63395991

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-chloroethyl)-5-fluoro-N-pentan-3-ylbenzamide?
The IUPAC name of 3-bromo-N-(2-chloroethyl)-5-fluoro-N-pentan-3-ylbenzamide (CID 55188004) is 3-bromo-N-(2-chloroethyl)-5-fluoro-N-pentan-3-ylbenzamide.
What is the SMILES notation for 3-bromo-N-(2-chloroethyl)-5-fluoro-N-pentan-3-ylbenzamide?
The canonical SMILES for 3-bromo-N-(2-chloroethyl)-5-fluoro-N-pentan-3-ylbenzamide is CCC(CC)N(CCCl)C(=O)c1cc(F)cc(Br)c1.
What is the InChIKey of 3-bromo-N-(2-chloroethyl)-5-fluoro-N-pentan-3-ylbenzamide?
The InChIKey is JOJKKTXLGYDIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClFNO/c1-3-13(4-2)18(6-5-16)14(19)10-7-11(15)9-12(17)8-10/h7-9,13H,3-6H2,1-2H3.
What are the key properties of 3-bromo-N-(2-chloroethyl)-5-fluoro-N-pentan-3-ylbenzamide?
3-bromo-N-(2-chloroethyl)-5-fluoro-N-pentan-3-ylbenzamide has a molecular weight of 350.66 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-chloroethyl)-5-fluoro-N-pentan-3-ylbenzamide is sourced from PubChem (CID 55188004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).