N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-chloro-2-fluorobenzamide

C12H13Br2ClFNO — CID 107868066

IUPACN-[1-bromo-2-(bromomethyl)butan-2-yl]-3-chloro-2-fluorobenzamide
SMILESCCC(CBr)(CBr)NC(=O)c1cccc(Cl)c1F
InChIInChI=1S/C12H13Br2ClFNO/c1-2-12(6-13,7-14)17-11(18)8-4-3-5-9(15)10(8)16/h3-5H,2,6-7H2,1H3,(H,17,18)
InChIKeyKZRPHMFQIPZZQA-UHFFFAOYSA-N
MW401.50 g/mol
LogP4.15
Rot. Bonds5

About N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-chloro-2-fluorobenzamide

N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-chloro-2-fluorobenzamide (PubChem CID 107868066) has the molecular formula C12H13Br2ClFNO and a molecular weight of 401.50 g/mol. Its IUPAC name is N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-chloro-2-fluorobenzamide.

Molecular Properties

Compound NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-3-chloro-2-fluorobenzamide
PubChem CID107868066
Molecular FormulaC12H13Br2ClFNO
Molecular Weight401.50 g/mol
Exact Mass398.90
IUPAC NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-3-chloro-2-fluorobenzamide
SMILESCCC(CBr)(CBr)NC(=O)c1cccc(Cl)c1F
InChIInChI=1S/C12H13Br2ClFNO/c1-2-12(6-13,7-14)17-11(18)8-4-3-5-9(15)10(8)16/h3-5H,2,6-7H2,1H3,(H,17,18)
InChIKeyKZRPHMFQIPZZQA-UHFFFAOYSA-N
XLogP4.15
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[3-(bromomethyl)pentan-3-yl]-2-fluorobenzamide
CID 114020482
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-fluorobenzamide
CID 107868190
3-chloro-N-(2-cyanobutan-2-yl)-2-fluorobenzamide
CID 80998996
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,3-difluorobenzamide
CID 114010884
2-chloro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 62517955
2-chloro-N-[3-(chloromethyl)pentan-3-yl]benzamide
CID 114304558
N-[1-bromo-2-(bromomethyl)butan-2-yl]quinoxaline-5-carboxamide
CID 107868181
N-[3-(aminomethyl)pentan-3-yl]-2,3-difluorobenzamide
CID 63767818
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-hydroxy-3-methoxybenzamide
CID 114010988
N-[3-(bromomethyl)pentan-3-yl]-2-ethylbenzamide
CID 113275780
3-bromo-N-[3-(bromomethyl)pentan-3-yl]-2-methylbenzamide
CID 113275775
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-fluoro-4-hydroxybenzamide
CID 107868120

Frequently Asked Questions

What is the IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-chloro-2-fluorobenzamide?
The IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-chloro-2-fluorobenzamide (CID 107868066) is N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-chloro-2-fluorobenzamide.
What is the SMILES notation for N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-chloro-2-fluorobenzamide?
The canonical SMILES for N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-chloro-2-fluorobenzamide is CCC(CBr)(CBr)NC(=O)c1cccc(Cl)c1F.
What is the InChIKey of N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-chloro-2-fluorobenzamide?
The InChIKey is KZRPHMFQIPZZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2ClFNO/c1-2-12(6-13,7-14)17-11(18)8-4-3-5-9(15)10(8)16/h3-5H,2,6-7H2,1H3,(H,17,18).
What are the key properties of N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-chloro-2-fluorobenzamide?
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-chloro-2-fluorobenzamide has a molecular weight of 401.50 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-chloro-2-fluorobenzamide is sourced from PubChem (CID 107868066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).