3-bromo-4-chloro-N-(2-chloroethyl)-N-propan-2-ylbenzamide

C12H14BrCl2NO — CID 107993605

IUPAC3-bromo-4-chloro-N-(2-chloroethyl)-N-propan-2-ylbenzamide
SMILESCC(C)N(CCCl)C(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H14BrCl2NO/c1-8(2)16(6-5-14)12(17)9-3-4-11(15)10(13)7-9/h3-4,7-8H,5-6H2,1-2H3
InChIKeyOQHSHNGDFPNSHF-UHFFFAOYSA-N
MW339.06 g/mol
LogP4.19
Rot. Bonds4

About 3-bromo-4-chloro-N-(2-chloroethyl)-N-propan-2-ylbenzamide

3-bromo-4-chloro-N-(2-chloroethyl)-N-propan-2-ylbenzamide (PubChem CID 107993605) has the molecular formula C12H14BrCl2NO and a molecular weight of 339.06 g/mol. Its IUPAC name is 3-bromo-4-chloro-N-(2-chloroethyl)-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-bromo-4-chloro-N-(2-chloroethyl)-N-propan-2-ylbenzamide
PubChem CID107993605
Molecular FormulaC12H14BrCl2NO
Molecular Weight339.06 g/mol
Exact Mass336.96
IUPAC Name3-bromo-4-chloro-N-(2-chloroethyl)-N-propan-2-ylbenzamide
SMILESCC(C)N(CCCl)C(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H14BrCl2NO/c1-8(2)16(6-5-14)12(17)9-3-4-11(15)10(13)7-9/h3-4,7-8H,5-6H2,1-2H3
InChIKeyOQHSHNGDFPNSHF-UHFFFAOYSA-N
XLogP4.19
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.06
LogP ≤ 54.19
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

3-bromo-4-chloro-N-(2-chloroethyl)-N-methylbenzamide
CID 107993565
3,4-dichloro-N-(3-chloropropyl)-N-propan-2-ylbenzamide
CID 55185882
3-bromo-4-chloro-N-propan-2-yl-N-(thiophen-2-ylmethyl)benzamide
CID 107999475
3-bromo-4-chloro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)benzamide
CID 103841754
3-bromo-4-chloro-N,N-bis(2-methylpropyl)benzamide
CID 107999335
3-bromo-4-chloro-N-(piperidin-4-ylmethyl)-N-propan-2-ylbenzamide
CID 107990652
3-bromo-4-chloro-N-ethyl-N-(1-methoxypropan-2-yl)benzamide
CID 103841773
N-(2-chloroethyl)-4-ethyl-N-propan-2-ylbenzamide
CID 63393513
N-(2-chloroethyl)-3-(dimethylamino)-N-propan-2-ylbenzamide
CID 63394157
3-bromo-4-chloro-N-methyl-N-pentan-2-ylbenzamide
CID 103841633
N-(2-bromoethyl)-3-chloro-4-fluoro-N-propan-2-ylbenzamide
CID 82879335
N-benzyl-3-bromo-4-chloro-N-(2-chloroethyl)benzamide
CID 107993542

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-N-(2-chloroethyl)-N-propan-2-ylbenzamide?
The IUPAC name of 3-bromo-4-chloro-N-(2-chloroethyl)-N-propan-2-ylbenzamide (CID 107993605) is 3-bromo-4-chloro-N-(2-chloroethyl)-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-bromo-4-chloro-N-(2-chloroethyl)-N-propan-2-ylbenzamide?
The canonical SMILES for 3-bromo-4-chloro-N-(2-chloroethyl)-N-propan-2-ylbenzamide is CC(C)N(CCCl)C(=O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 3-bromo-4-chloro-N-(2-chloroethyl)-N-propan-2-ylbenzamide?
The InChIKey is OQHSHNGDFPNSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrCl2NO/c1-8(2)16(6-5-14)12(17)9-3-4-11(15)10(13)7-9/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 3-bromo-4-chloro-N-(2-chloroethyl)-N-propan-2-ylbenzamide?
3-bromo-4-chloro-N-(2-chloroethyl)-N-propan-2-ylbenzamide has a molecular weight of 339.06 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-N-(2-chloroethyl)-N-propan-2-ylbenzamide is sourced from PubChem (CID 107993605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).