3,5-dibromo-N-[(4-bromocyclohexyl)methyl]benzamide

C14H16Br3NO — CID 106134583

IUPAC3,5-dibromo-N-[(4-bromocyclohexyl)methyl]benzamide
SMILESO=C(NCC1CCC(Br)CC1)c1cc(Br)cc(Br)c1
InChIInChI=1S/C14H16Br3NO/c15-11-3-1-9(2-4-11)8-18-14(19)10-5-12(16)7-13(17)6-10/h5-7,9,11H,1-4,8H2,(H,18,19)
InChIKeyHXJGWGBMXZTYSX-UHFFFAOYSA-N
MW454.00 g/mol
LogP4.90
Rot. Bonds3

About 3,5-dibromo-N-[(4-bromocyclohexyl)methyl]benzamide

3,5-dibromo-N-[(4-bromocyclohexyl)methyl]benzamide (PubChem CID 106134583) has the molecular formula C14H16Br3NO and a molecular weight of 454.00 g/mol. Its IUPAC name is 3,5-dibromo-N-[(4-bromocyclohexyl)methyl]benzamide.

Molecular Properties

Compound Name3,5-dibromo-N-[(4-bromocyclohexyl)methyl]benzamide
PubChem CID106134583
Molecular FormulaC14H16Br3NO
Molecular Weight454.00 g/mol
Exact Mass450.88
IUPAC Name3,5-dibromo-N-[(4-bromocyclohexyl)methyl]benzamide
SMILESO=C(NCC1CCC(Br)CC1)c1cc(Br)cc(Br)c1
InChIInChI=1S/C14H16Br3NO/c15-11-3-1-9(2-4-11)8-18-14(19)10-5-12(16)7-13(17)6-10/h5-7,9,11H,1-4,8H2,(H,18,19)
InChIKeyHXJGWGBMXZTYSX-UHFFFAOYSA-N
XLogP4.90
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.00
LogP ≤ 54.90
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

5-bromo-N-[(4-bromocyclohexyl)methyl]pyridine-3-carboxamide
CID 114148085
N-[(4-bromocyclohexyl)methyl]benzamide
CID 106134088
3-bromo-N-[(4-chlorocyclohexyl)methyl]-5-fluorobenzamide
CID 106133673
N-[(4-bromocyclohexyl)methyl]-5-methylfuran-3-carboxamide
CID 106134580
N-[(4-bromocyclohexyl)methyl]-3-methylbenzamide
CID 106134528
3-bromo-N-[(3-bromocyclohexyl)methyl]-5-chlorobenzamide
CID 106133086
N-[(4-bromocyclohexyl)methyl]-4-methylsulfanylbenzamide
CID 106134799
3-bromo-5-methyl-N-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 104852574
N-[(4-bromocyclohexyl)methyl]-2,4,6-trimethylbenzamide
CID 106134544
5-bromo-N-[(4-bromocyclohexyl)methyl]pyridine-2-carboxamide
CID 114148125
3,5-dibromo-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
CID 103908657
N-[(4-bromocyclohexyl)methyl]-2-hydroxybenzamide
CID 114148036

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-N-[(4-bromocyclohexyl)methyl]benzamide?
The IUPAC name of 3,5-dibromo-N-[(4-bromocyclohexyl)methyl]benzamide (CID 106134583) is 3,5-dibromo-N-[(4-bromocyclohexyl)methyl]benzamide.
What is the SMILES notation for 3,5-dibromo-N-[(4-bromocyclohexyl)methyl]benzamide?
The canonical SMILES for 3,5-dibromo-N-[(4-bromocyclohexyl)methyl]benzamide is O=C(NCC1CCC(Br)CC1)c1cc(Br)cc(Br)c1.
What is the InChIKey of 3,5-dibromo-N-[(4-bromocyclohexyl)methyl]benzamide?
The InChIKey is HXJGWGBMXZTYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br3NO/c15-11-3-1-9(2-4-11)8-18-14(19)10-5-12(16)7-13(17)6-10/h5-7,9,11H,1-4,8H2,(H,18,19).
What are the key properties of 3,5-dibromo-N-[(4-bromocyclohexyl)methyl]benzamide?
3,5-dibromo-N-[(4-bromocyclohexyl)methyl]benzamide has a molecular weight of 454.00 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-N-[(4-bromocyclohexyl)methyl]benzamide is sourced from PubChem (CID 106134583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).