N-[2,3-bis(bromomethyl)-6-tert-butylphenyl]-2-chloroacetamide

C14H18Br2ClNO — CID 12812535

IUPACN-[2,3-bis(bromomethyl)-6-tert-butylphenyl]-2-chloroacetamide
SMILESCC(C)(C)c1ccc(CBr)c(CBr)c1NC(=O)CCl
InChIInChI=1S/C14H18Br2ClNO/c1-14(2,3)11-5-4-9(6-15)10(7-16)13(11)18-12(19)8-17/h4-5H,6-8H2,1-3H3,(H,18,19)
InChIKeyFTYDKCTWIFPABL-UHFFFAOYSA-N
MW411.57 g/mol
LogP4.95
Rot. Bonds4

About N-[2,3-bis(bromomethyl)-6-tert-butylphenyl]-2-chloroacetamide

N-[2,3-bis(bromomethyl)-6-tert-butylphenyl]-2-chloroacetamide (PubChem CID 12812535) has the molecular formula C14H18Br2ClNO and a molecular weight of 411.57 g/mol. Its IUPAC name is N-[2,3-bis(bromomethyl)-6-tert-butylphenyl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[2,3-bis(bromomethyl)-6-tert-butylphenyl]-2-chloroacetamide
PubChem CID12812535
Molecular FormulaC14H18Br2ClNO
Molecular Weight411.57 g/mol
Exact Mass408.94
IUPAC NameN-[2,3-bis(bromomethyl)-6-tert-butylphenyl]-2-chloroacetamide
SMILESCC(C)(C)c1ccc(CBr)c(CBr)c1NC(=O)CCl
InChIInChI=1S/C14H18Br2ClNO/c1-14(2,3)11-5-4-9(6-15)10(7-16)13(11)18-12(19)8-17/h4-5H,6-8H2,1-3H3,(H,18,19)
InChIKeyFTYDKCTWIFPABL-UHFFFAOYSA-N
XLogP4.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2,3-bis(bromomethyl)-6-tert-butylphenyl]-2-chloroacetamide?
The IUPAC name of N-[2,3-bis(bromomethyl)-6-tert-butylphenyl]-2-chloroacetamide (CID 12812535) is N-[2,3-bis(bromomethyl)-6-tert-butylphenyl]-2-chloroacetamide.
What is the SMILES notation for N-[2,3-bis(bromomethyl)-6-tert-butylphenyl]-2-chloroacetamide?
The canonical SMILES for N-[2,3-bis(bromomethyl)-6-tert-butylphenyl]-2-chloroacetamide is CC(C)(C)c1ccc(CBr)c(CBr)c1NC(=O)CCl.
What is the InChIKey of N-[2,3-bis(bromomethyl)-6-tert-butylphenyl]-2-chloroacetamide?
The InChIKey is FTYDKCTWIFPABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Br2ClNO/c1-14(2,3)11-5-4-9(6-15)10(7-16)13(11)18-12(19)8-17/h4-5H,6-8H2,1-3H3,(H,18,19).
What are the key properties of N-[2,3-bis(bromomethyl)-6-tert-butylphenyl]-2-chloroacetamide?
N-[2,3-bis(bromomethyl)-6-tert-butylphenyl]-2-chloroacetamide has a molecular weight of 411.57 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3-bis(bromomethyl)-6-tert-butylphenyl]-2-chloroacetamide is sourced from PubChem (CID 12812535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).