N-[4-(4-bromophenyl)-2-(trifluoromethyl)but-3-ynyl]hydroxylamine

C11H9BrF3NO — CID 141357256

IUPACN-[4-(4-bromophenyl)-2-(trifluoromethyl)but-3-ynyl]hydroxylamine
SMILESONCC(C#Cc1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C11H9BrF3NO/c12-10-5-2-8(3-6-10)1-4-9(7-16-17)11(13,14)15/h2-3,5-6,9,16-17H,7H2
InChIKeyYRPVDMSWYHNVRJ-UHFFFAOYSA-N
MW308.10 g/mol
LogP2.96
Rot. Bonds2

About N-[4-(4-bromophenyl)-2-(trifluoromethyl)but-3-ynyl]hydroxylamine

N-[4-(4-bromophenyl)-2-(trifluoromethyl)but-3-ynyl]hydroxylamine (PubChem CID 141357256) has the molecular formula C11H9BrF3NO and a molecular weight of 308.10 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-2-(trifluoromethyl)but-3-ynyl]hydroxylamine.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-2-(trifluoromethyl)but-3-ynyl]hydroxylamine
PubChem CID141357256
Molecular FormulaC11H9BrF3NO
Molecular Weight308.10 g/mol
Exact Mass306.98
IUPAC NameN-[4-(4-bromophenyl)-2-(trifluoromethyl)but-3-ynyl]hydroxylamine
SMILESONCC(C#Cc1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C11H9BrF3NO/c12-10-5-2-8(3-6-10)1-4-9(7-16-17)11(13,14)15/h2-3,5-6,9,16-17H,7H2
InChIKeyYRPVDMSWYHNVRJ-UHFFFAOYSA-N
XLogP2.96
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.10
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-bromo-2-fluorophenyl)ethyl]hydroxylamine
CID 58656484
N-Hydroxy-2-(trifluoromethyl)-4-phenyl-3-butyne-1-amine
CID 102131945
(2S)-4-(4-bromophenyl)-1,1,1-trifluorobut-3-en-2-amine
CID 140181026
[3-(4-Bromophenyl)prop-2-yn-1-yl]ammonium chloride
CID 138376789
3-(4-Bromo-2-fluorophenyl)prop-2-en-1-amine
CID 63968202
CID 76996877
CID 76996877
4-(4-Bromo-2-fluorophenyl)but-3-en-1-amine
CID 76996949
5-(4-Bromo-2-fluorophenyl)pent-3-en-1-amine
CID 79591552
3-(4-Bromo-3-fluorophenyl)prop-2-en-1-amine
CID 81441873
(E)-4-(4-bromo-3-fluorophenyl)but-3-en-1-amine
CID 81441874
3-(4-Bromophenyl)-5,5,5-trifluoropentan-1-amine
CID 82534535
3-(4-Bromophenyl)-3,3-difluoropropan-1-amine
CID 84707175

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-2-(trifluoromethyl)but-3-ynyl]hydroxylamine?
The IUPAC name of N-[4-(4-bromophenyl)-2-(trifluoromethyl)but-3-ynyl]hydroxylamine (CID 141357256) is N-[4-(4-bromophenyl)-2-(trifluoromethyl)but-3-ynyl]hydroxylamine.
What is the SMILES notation for N-[4-(4-bromophenyl)-2-(trifluoromethyl)but-3-ynyl]hydroxylamine?
The canonical SMILES for N-[4-(4-bromophenyl)-2-(trifluoromethyl)but-3-ynyl]hydroxylamine is ONCC(C#Cc1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of N-[4-(4-bromophenyl)-2-(trifluoromethyl)but-3-ynyl]hydroxylamine?
The InChIKey is YRPVDMSWYHNVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3NO/c12-10-5-2-8(3-6-10)1-4-9(7-16-17)11(13,14)15/h2-3,5-6,9,16-17H,7H2.
What are the key properties of N-[4-(4-bromophenyl)-2-(trifluoromethyl)but-3-ynyl]hydroxylamine?
N-[4-(4-bromophenyl)-2-(trifluoromethyl)but-3-ynyl]hydroxylamine has a molecular weight of 308.10 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)-2-(trifluoromethyl)but-3-ynyl]hydroxylamine is sourced from PubChem (CID 141357256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).