N-[(3-bromocyclohexyl)methyl]-3-chloro-4-iodobenzamide

C14H16BrClINO — CID 114147750

IUPACN-[(3-bromocyclohexyl)methyl]-3-chloro-4-iodobenzamide
SMILESO=C(NCC1CCCC(Br)C1)c1ccc(I)c(Cl)c1
InChIInChI=1S/C14H16BrClINO/c15-11-3-1-2-9(6-11)8-18-14(19)10-4-5-13(17)12(16)7-10/h4-5,7,9,11H,1-3,6,8H2,(H,18,19)
InChIKeyRXZUMUXJPKHNLW-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.63
Rot. Bonds3

About N-[(3-bromocyclohexyl)methyl]-3-chloro-4-iodobenzamide

N-[(3-bromocyclohexyl)methyl]-3-chloro-4-iodobenzamide (PubChem CID 114147750) has the molecular formula C14H16BrClINO and a molecular weight of 456.55 g/mol. Its IUPAC name is N-[(3-bromocyclohexyl)methyl]-3-chloro-4-iodobenzamide.

Molecular Properties

Compound NameN-[(3-bromocyclohexyl)methyl]-3-chloro-4-iodobenzamide
PubChem CID114147750
Molecular FormulaC14H16BrClINO
Molecular Weight456.55 g/mol
Exact Mass454.91
IUPAC NameN-[(3-bromocyclohexyl)methyl]-3-chloro-4-iodobenzamide
SMILESO=C(NCC1CCCC(Br)C1)c1ccc(I)c(Cl)c1
InChIInChI=1S/C14H16BrClINO/c15-11-3-1-2-9(6-11)8-18-14(19)10-4-5-13(17)12(16)7-10/h4-5,7,9,11H,1-3,6,8H2,(H,18,19)
InChIKeyRXZUMUXJPKHNLW-UHFFFAOYSA-N
XLogP4.63
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromocyclopentyl)methyl]-3,4-dichlorobenzamide
CID 114147272
N-[(2-bromocyclopentyl)methyl]-3-chloro-4-iodobenzamide
CID 103212533
N-[(3-bromocyclohexyl)methyl]-3,4-difluorobenzamide
CID 106133221
N-[(3-bromocyclopentyl)methyl]-3-chloro-4-methylbenzamide
CID 106127832
N-[(3-bromocyclohexyl)methyl]-3-hydroxy-4-methylbenzamide
CID 106133207
N-[(3-bromocyclohexyl)methyl]-3-chlorothiophene-2-carboxamide
CID 106133249
3-bromo-N-[(3-bromocyclohexyl)methyl]-5-chlorobenzamide
CID 106133086
N-[(3-bromocyclopentyl)methyl]-4-chloro-3-methylbenzamide
CID 106129095
3-chloro-N-[(2-hydroxycyclohexyl)methyl]-4-iodobenzamide
CID 103736731
3-chloro-N-(2-cyclohexylethyl)-4-iodobenzamide
CID 103221269
3-chloro-4-iodo-N-(pyrrolidin-2-ylmethyl)benzamide
CID 103806363
N-[(3-bromocyclohexyl)methyl]-2-chloro-5-methylsulfanylbenzamide
CID 106132547

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromocyclohexyl)methyl]-3-chloro-4-iodobenzamide?
The IUPAC name of N-[(3-bromocyclohexyl)methyl]-3-chloro-4-iodobenzamide (CID 114147750) is N-[(3-bromocyclohexyl)methyl]-3-chloro-4-iodobenzamide.
What is the SMILES notation for N-[(3-bromocyclohexyl)methyl]-3-chloro-4-iodobenzamide?
The canonical SMILES for N-[(3-bromocyclohexyl)methyl]-3-chloro-4-iodobenzamide is O=C(NCC1CCCC(Br)C1)c1ccc(I)c(Cl)c1.
What is the InChIKey of N-[(3-bromocyclohexyl)methyl]-3-chloro-4-iodobenzamide?
The InChIKey is RXZUMUXJPKHNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClINO/c15-11-3-1-2-9(6-11)8-18-14(19)10-4-5-13(17)12(16)7-10/h4-5,7,9,11H,1-3,6,8H2,(H,18,19).
What are the key properties of N-[(3-bromocyclohexyl)methyl]-3-chloro-4-iodobenzamide?
N-[(3-bromocyclohexyl)methyl]-3-chloro-4-iodobenzamide has a molecular weight of 456.55 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromocyclohexyl)methyl]-3-chloro-4-iodobenzamide is sourced from PubChem (CID 114147750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).