N-[(3-bromocyclobutyl)methyl]-N-methyl-2-(trifluoromethoxy)ethanamine

C9H15BrF3NO — CID 80690221

IUPACN-[(3-bromocyclobutyl)methyl]-N-methyl-2-(trifluoromethoxy)ethanamine
SMILESCN(CCOC(F)(F)F)CC1CC(Br)C1
InChIInChI=1S/C9H15BrF3NO/c1-14(2-3-15-9(11,12)13)6-7-4-8(10)5-7/h7-8H,2-6H2,1H3
InChIKeyHKNPGBCSRCMQOJ-UHFFFAOYSA-N
MW290.12 g/mol
LogP2.63
Rot. Bonds5

About N-[(3-bromocyclobutyl)methyl]-N-methyl-2-(trifluoromethoxy)ethanamine

N-[(3-bromocyclobutyl)methyl]-N-methyl-2-(trifluoromethoxy)ethanamine (PubChem CID 80690221) has the molecular formula C9H15BrF3NO and a molecular weight of 290.12 g/mol. Its IUPAC name is N-[(3-bromocyclobutyl)methyl]-N-methyl-2-(trifluoromethoxy)ethanamine.

Molecular Properties

Compound NameN-[(3-bromocyclobutyl)methyl]-N-methyl-2-(trifluoromethoxy)ethanamine
PubChem CID80690221
Molecular FormulaC9H15BrF3NO
Molecular Weight290.12 g/mol
Exact Mass289.03
IUPAC NameN-[(3-bromocyclobutyl)methyl]-N-methyl-2-(trifluoromethoxy)ethanamine
SMILESCN(CCOC(F)(F)F)CC1CC(Br)C1
InChIInChI=1S/C9H15BrF3NO/c1-14(2-3-15-9(11,12)13)6-7-4-8(10)5-7/h7-8H,2-6H2,1H3
InChIKeyHKNPGBCSRCMQOJ-UHFFFAOYSA-N
XLogP2.63
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.12
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromocyclobutyl)methyl]-N-methyl-2-(trifluoromethoxy)ethanamine?
The IUPAC name of N-[(3-bromocyclobutyl)methyl]-N-methyl-2-(trifluoromethoxy)ethanamine (CID 80690221) is N-[(3-bromocyclobutyl)methyl]-N-methyl-2-(trifluoromethoxy)ethanamine.
What is the SMILES notation for N-[(3-bromocyclobutyl)methyl]-N-methyl-2-(trifluoromethoxy)ethanamine?
The canonical SMILES for N-[(3-bromocyclobutyl)methyl]-N-methyl-2-(trifluoromethoxy)ethanamine is CN(CCOC(F)(F)F)CC1CC(Br)C1.
What is the InChIKey of N-[(3-bromocyclobutyl)methyl]-N-methyl-2-(trifluoromethoxy)ethanamine?
The InChIKey is HKNPGBCSRCMQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrF3NO/c1-14(2-3-15-9(11,12)13)6-7-4-8(10)5-7/h7-8H,2-6H2,1H3.
What are the key properties of N-[(3-bromocyclobutyl)methyl]-N-methyl-2-(trifluoromethoxy)ethanamine?
N-[(3-bromocyclobutyl)methyl]-N-methyl-2-(trifluoromethoxy)ethanamine has a molecular weight of 290.12 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromocyclobutyl)methyl]-N-methyl-2-(trifluoromethoxy)ethanamine is sourced from PubChem (CID 80690221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).