N-[(1S)-1-(4-bromophenyl)ethyl]-2,2,2-trifluoroacetamide

C10H9BrF3NO — CID 58651394

IUPACN-[(1S)-1-(4-bromophenyl)ethyl]-2,2,2-trifluoroacetamide
SMILESC[C@H](NC(=O)C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C10H9BrF3NO/c1-6(15-9(16)10(12,13)14)7-2-4-8(11)5-3-7/h2-6H,1H3,(H,15,16)/t6-/m0/s1
InChIKeySHSKNAGOEXFZER-LURJTMIESA-N
MW296.09 g/mol
LogP3.19
Rot. Bonds2

About N-[(1S)-1-(4-bromophenyl)ethyl]-2,2,2-trifluoroacetamide

N-[(1S)-1-(4-bromophenyl)ethyl]-2,2,2-trifluoroacetamide (PubChem CID 58651394) has the molecular formula C10H9BrF3NO and a molecular weight of 296.09 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromophenyl)ethyl]-2,2,2-trifluoroacetamide
PubChem CID58651394
Molecular FormulaC10H9BrF3NO
Molecular Weight296.09 g/mol
Exact Mass294.98
IUPAC NameN-[(1S)-1-(4-bromophenyl)ethyl]-2,2,2-trifluoroacetamide
SMILESC[C@H](NC(=O)C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C10H9BrF3NO/c1-6(15-9(16)10(12,13)14)7-2-4-8(11)5-3-7/h2-6H,1H3,(H,15,16)/t6-/m0/s1
InChIKeySHSKNAGOEXFZER-LURJTMIESA-N
XLogP3.19
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.09
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-2-{[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino}-N-(cyanomethyl)-4-methylpentanamide
CID 10237771
N-(1-(2-bromophenyl)ethyl)-2-chloroacetamide
CID 3678007
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-methyl-1-(trifluoromethyl)cyclobutane-1-carboxamide
CID 23550323
N-Benzyl-2-(4-bromo-phenyl)-acetamide
CID 670038
N-(1-phenylethyl)acetamide
CID 222023
N-(2-bromobenzyl)acetamide
CID 2824953
(R)-N-acetyl-1-phenylethylamine
CID 735802
N-[(1R)-1-(4-bromophenyl)ethyl]-3,3-difluoro-1-methylcyclobutane-1-carboxamide
CID 69471397
2,2,2-trifluoro-N-(1-phenylethyl)acetamide
CID 529470
Acetamide, N-(p-bromobenzyl)-2-fluoro-
CID 198020

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-2,2,2-trifluoroacetamide (CID 58651394) is N-[(1S)-1-(4-bromophenyl)ethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)ethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(1S)-1-(4-bromophenyl)ethyl]-2,2,2-trifluoroacetamide is C[C@H](NC(=O)C(F)(F)F)c1ccc(Br)cc1.
What is the InChIKey of N-[(1S)-1-(4-bromophenyl)ethyl]-2,2,2-trifluoroacetamide?
The InChIKey is SHSKNAGOEXFZER-LURJTMIESA-N. The full InChI is InChI=1S/C10H9BrF3NO/c1-6(15-9(16)10(12,13)14)7-2-4-8(11)5-3-7/h2-6H,1H3,(H,15,16)/t6-/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromophenyl)ethyl]-2,2,2-trifluoroacetamide?
N-[(1S)-1-(4-bromophenyl)ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 296.09 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-bromophenyl)ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 58651394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).