N-[(1R)-1-(4-bromophenyl)ethyl]-1,3,3-trichlorocyclobutane-1-carboxamide

C13H13BrCl3NO — CID 54457761

IUPACN-[(1R)-1-(4-bromophenyl)ethyl]-1,3,3-trichlorocyclobutane-1-carboxamide
SMILESC[C@@H](NC(=O)C1(Cl)CC(Cl)(Cl)C1)c1ccc(Br)cc1
InChIInChI=1S/C13H13BrCl3NO/c1-8(9-2-4-10(14)5-3-9)18-11(19)12(15)6-13(16,17)7-12/h2-5,8H,6-7H2,1H3,(H,18,19)/t8-/m1/s1
InChIKeyWZKWCDRSJRDLPR-MRVPVSSYSA-N
MW385.52 g/mol
LogP4.57
Rot. Bonds3

About N-[(1R)-1-(4-bromophenyl)ethyl]-1,3,3-trichlorocyclobutane-1-carboxamide

N-[(1R)-1-(4-bromophenyl)ethyl]-1,3,3-trichlorocyclobutane-1-carboxamide (PubChem CID 54457761) has the molecular formula C13H13BrCl3NO and a molecular weight of 385.52 g/mol. Its IUPAC name is N-[(1R)-1-(4-bromophenyl)ethyl]-1,3,3-trichlorocyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-bromophenyl)ethyl]-1,3,3-trichlorocyclobutane-1-carboxamide
PubChem CID54457761
Molecular FormulaC13H13BrCl3NO
Molecular Weight385.52 g/mol
Exact Mass382.92
IUPAC NameN-[(1R)-1-(4-bromophenyl)ethyl]-1,3,3-trichlorocyclobutane-1-carboxamide
SMILESC[C@@H](NC(=O)C1(Cl)CC(Cl)(Cl)C1)c1ccc(Br)cc1
InChIInChI=1S/C13H13BrCl3NO/c1-8(9-2-4-10(14)5-3-9)18-11(19)12(15)6-13(16,17)7-12/h2-5,8H,6-7H2,1H3,(H,18,19)/t8-/m1/s1
InChIKeyWZKWCDRSJRDLPR-MRVPVSSYSA-N
XLogP4.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.52
LogP ≤ 54.57
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

N-[(1R)-1-(4-bromophenyl)ethyl]-2-(1,3,3-trichlorocyclobutyl)acetamide
CID 139910092
1-amino-N-[(1S)-1-(4-bromophenyl)ethyl]cyclopropane-1-carboxamide
CID 81359922
1-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]cyclopent-3-ene-1-carboxylic acid
CID 167851704
1-[(1S)-1-(4-bromophenyl)ethyl]-3-methylurea
CID 106831663
1-[(1R)-1-(4-bromophenyl)ethyl]-3-methylurea
CID 58762667
(1R)-2,2-dichloro-1-methyl-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]cyclopropane-1-carboxamide
CID 38917375
(2R)-2-amino-N-[(1R)-1-(4-bromophenyl)ethyl]propanamide
CID 81359677
(2R)-2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]propanamide
CID 81359524
2-amino-N-[1-(4-bromophenyl)ethyl]propanamide
CID 60718990
N-[(1R)-1-(4-bromophenyl)ethyl]-3-chloropropanamide
CID 81359144
2-(4-bromophenyl)-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide
CID 8751622
3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoic acid
CID 62232239

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-bromophenyl)ethyl]-1,3,3-trichlorocyclobutane-1-carboxamide?
The IUPAC name of N-[(1R)-1-(4-bromophenyl)ethyl]-1,3,3-trichlorocyclobutane-1-carboxamide (CID 54457761) is N-[(1R)-1-(4-bromophenyl)ethyl]-1,3,3-trichlorocyclobutane-1-carboxamide.
What is the SMILES notation for N-[(1R)-1-(4-bromophenyl)ethyl]-1,3,3-trichlorocyclobutane-1-carboxamide?
The canonical SMILES for N-[(1R)-1-(4-bromophenyl)ethyl]-1,3,3-trichlorocyclobutane-1-carboxamide is C[C@@H](NC(=O)C1(Cl)CC(Cl)(Cl)C1)c1ccc(Br)cc1.
What is the InChIKey of N-[(1R)-1-(4-bromophenyl)ethyl]-1,3,3-trichlorocyclobutane-1-carboxamide?
The InChIKey is WZKWCDRSJRDLPR-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H13BrCl3NO/c1-8(9-2-4-10(14)5-3-9)18-11(19)12(15)6-13(16,17)7-12/h2-5,8H,6-7H2,1H3,(H,18,19)/t8-/m1/s1.
What are the key properties of N-[(1R)-1-(4-bromophenyl)ethyl]-1,3,3-trichlorocyclobutane-1-carboxamide?
N-[(1R)-1-(4-bromophenyl)ethyl]-1,3,3-trichlorocyclobutane-1-carboxamide has a molecular weight of 385.52 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-bromophenyl)ethyl]-1,3,3-trichlorocyclobutane-1-carboxamide is sourced from PubChem (CID 54457761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).