N-[(1R)-1-(4-bromophenyl)ethyl]-3-chloro-3-methyl-1-(trifluoromethyl)cyclobutane-1-carboxamide

C15H16BrClF3NO — CID 23550323

IUPACN-[(1R)-1-(4-bromophenyl)ethyl]-3-chloro-3-methyl-1-(trifluoromethyl)cyclobutane-1-carboxamide
SMILESC[C@@H](NC(=O)C1(C(F)(F)F)CC(C)(Cl)C1)c1ccc(Br)cc1
InChIInChI=1S/C15H16BrClF3NO/c1-9(10-3-5-11(16)6-4-10)21-12(22)14(15(18,19)20)7-13(2,17)8-14/h3-6,9H,7-8H2,1-2H3,(H,21,22)/t9-,13?,14?/m1/s1
InChIKeyLEYXBSWEVKZDEW-BZFQTPOWSA-N
MW398.65 g/mol
LogP4.97
Rot. Bonds3

About N-[(1R)-1-(4-bromophenyl)ethyl]-3-chloro-3-methyl-1-(trifluoromethyl)cyclobutane-1-carboxamide

N-[(1R)-1-(4-bromophenyl)ethyl]-3-chloro-3-methyl-1-(trifluoromethyl)cyclobutane-1-carboxamide (PubChem CID 23550323) has the molecular formula C15H16BrClF3NO and a molecular weight of 398.65 g/mol. Its IUPAC name is N-[(1R)-1-(4-bromophenyl)ethyl]-3-chloro-3-methyl-1-(trifluoromethyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-bromophenyl)ethyl]-3-chloro-3-methyl-1-(trifluoromethyl)cyclobutane-1-carboxamide
PubChem CID23550323
Molecular FormulaC15H16BrClF3NO
Molecular Weight398.65 g/mol
Exact Mass397.01
IUPAC NameN-[(1R)-1-(4-bromophenyl)ethyl]-3-chloro-3-methyl-1-(trifluoromethyl)cyclobutane-1-carboxamide
SMILESC[C@@H](NC(=O)C1(C(F)(F)F)CC(C)(Cl)C1)c1ccc(Br)cc1
InChIInChI=1S/C15H16BrClF3NO/c1-9(10-3-5-11(16)6-4-10)21-12(22)14(15(18,19)20)7-13(2,17)8-14/h3-6,9H,7-8H2,1-2H3,(H,21,22)/t9-,13?,14?/m1/s1
InChIKeyLEYXBSWEVKZDEW-BZFQTPOWSA-N
XLogP4.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.65
LogP ≤ 54.97
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

(2S)-2-{[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino}-N-(cyanomethyl)-4-methylpentanamide
CID 10237771
N2-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-(cyanomethyl)-L-leucinamide
CID 10287617
N-[(1R)-1-(4-bromophenyl)ethyl]-3-chloro-1,3-dimethylcyclobutane-1-carboxamide
CID 23550321
N-[(1R)-1-(4-bromophenyl)ethyl]-3-chloro-3-(chloromethyl)-1-methylcyclobutane-1-carboxamide
CID 23550322
(R)-3-chloro-N-[1-(4-chlorophenyl)ethyl]-3-methyl-1-(trifluoromethyl)cyclobutanecarboxamide
CID 23550325
N-[(1R)-1-(4-bromophenyl)ethyl]-1,3,3-trichlorocyclobutane-1-carboxamide
CID 54457761
N-[(1R)-1-(4-bromophenyl)ethyl]-1,3-dichloro-3-methylcyclobutane-1-carboxamide
CID 76322794
N-[(1R)-1-(4-bromophenyl)ethyl]-3-chloro-1-ethyl-3-methylcyclobutane-1-carboxamide
CID 76322795
N-[(1R)-1-(4-bromophenyl)ethyl]-3,3-difluoro-1-methylcyclobutane-1-carboxamide
CID 69471397
N-[(1R)-1-(4-bromophenyl)ethyl]cyclobutanecarboxamide
CID 800130
3-Chloro-3-methyl-1-trifluoromethyl-cyclobutanecarboxylic acid (1-methyl-3-phenyl-propyl)-amide
CID 44318393
N-[(1R)-1-(4-bromophenyl)ethyl]-3-hydroxy-1,3-dimethylcyclobutane-1-carboxamide
CID 76308260

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-bromophenyl)ethyl]-3-chloro-3-methyl-1-(trifluoromethyl)cyclobutane-1-carboxamide?
The IUPAC name of N-[(1R)-1-(4-bromophenyl)ethyl]-3-chloro-3-methyl-1-(trifluoromethyl)cyclobutane-1-carboxamide (CID 23550323) is N-[(1R)-1-(4-bromophenyl)ethyl]-3-chloro-3-methyl-1-(trifluoromethyl)cyclobutane-1-carboxamide.
What is the SMILES notation for N-[(1R)-1-(4-bromophenyl)ethyl]-3-chloro-3-methyl-1-(trifluoromethyl)cyclobutane-1-carboxamide?
The canonical SMILES for N-[(1R)-1-(4-bromophenyl)ethyl]-3-chloro-3-methyl-1-(trifluoromethyl)cyclobutane-1-carboxamide is C[C@@H](NC(=O)C1(C(F)(F)F)CC(C)(Cl)C1)c1ccc(Br)cc1.
What is the InChIKey of N-[(1R)-1-(4-bromophenyl)ethyl]-3-chloro-3-methyl-1-(trifluoromethyl)cyclobutane-1-carboxamide?
The InChIKey is LEYXBSWEVKZDEW-BZFQTPOWSA-N. The full InChI is InChI=1S/C15H16BrClF3NO/c1-9(10-3-5-11(16)6-4-10)21-12(22)14(15(18,19)20)7-13(2,17)8-14/h3-6,9H,7-8H2,1-2H3,(H,21,22)/t9-,13?,14?/m1/s1.
What are the key properties of N-[(1R)-1-(4-bromophenyl)ethyl]-3-chloro-3-methyl-1-(trifluoromethyl)cyclobutane-1-carboxamide?
N-[(1R)-1-(4-bromophenyl)ethyl]-3-chloro-3-methyl-1-(trifluoromethyl)cyclobutane-1-carboxamide has a molecular weight of 398.65 g/mol, XLogP of 4.97, 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]-3-chloro-3-methyl-1-(trifluoromethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 23550323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).