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

C11H11BrF3NO — CID 58109241

IUPACN-[(1S)-1-(4-bromophenyl)propyl]-2,2,2-trifluoroacetamide
SMILESCC[C@H](NC(=O)C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C11H11BrF3NO/c1-2-9(16-10(17)11(13,14)15)7-3-5-8(12)6-4-7/h3-6,9H,2H2,1H3,(H,16,17)/t9-/m0/s1
InChIKeyJZHKUFHFKKUACY-VIFPVBQESA-N
MW310.11 g/mol
LogP3.58
Rot. Bonds3

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

N-[(1S)-1-(4-bromophenyl)propyl]-2,2,2-trifluoroacetamide (PubChem CID 58109241) has the molecular formula C11H11BrF3NO and a molecular weight of 310.11 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)propyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromophenyl)propyl]-2,2,2-trifluoroacetamide
PubChem CID58109241
Molecular FormulaC11H11BrF3NO
Molecular Weight310.11 g/mol
Exact Mass309.00
IUPAC NameN-[(1S)-1-(4-bromophenyl)propyl]-2,2,2-trifluoroacetamide
SMILESCC[C@H](NC(=O)C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C11H11BrF3NO/c1-2-9(16-10(17)11(13,14)15)7-3-5-8(12)6-4-7/h3-6,9H,2H2,1H3,(H,16,17)/t9-/m0/s1
InChIKeyJZHKUFHFKKUACY-VIFPVBQESA-N
XLogP3.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.11
LogP ≤ 53.58
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)propyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(1S)-1-(4-bromophenyl)propyl]-2,2,2-trifluoroacetamide (CID 58109241) is N-[(1S)-1-(4-bromophenyl)propyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)propyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(1S)-1-(4-bromophenyl)propyl]-2,2,2-trifluoroacetamide is CC[C@H](NC(=O)C(F)(F)F)c1ccc(Br)cc1.
What is the InChIKey of N-[(1S)-1-(4-bromophenyl)propyl]-2,2,2-trifluoroacetamide?
The InChIKey is JZHKUFHFKKUACY-VIFPVBQESA-N. The full InChI is InChI=1S/C11H11BrF3NO/c1-2-9(16-10(17)11(13,14)15)7-3-5-8(12)6-4-7/h3-6,9H,2H2,1H3,(H,16,17)/t9-/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromophenyl)propyl]-2,2,2-trifluoroacetamide?
N-[(1S)-1-(4-bromophenyl)propyl]-2,2,2-trifluoroacetamide has a molecular weight of 310.11 g/mol, XLogP of 3.58, 3 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)propyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 58109241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).