N-[[3-bromo-2-(4,4,4-trifluorobutoxy)phenyl]methyl]cyclopropanamine

C14H17BrF3NO — CID 115513176

IUPACN-[[3-bromo-2-(4,4,4-trifluorobutoxy)phenyl]methyl]cyclopropanamine
SMILESFC(F)(F)CCCOc1c(Br)cccc1CNC1CC1
InChIInChI=1S/C14H17BrF3NO/c15-12-4-1-3-10(9-19-11-5-6-11)13(12)20-8-2-7-14(16,17)18/h1,3-4,11,19H,2,5-9H2
InChIKeyOLRBIYOURUDXJU-UHFFFAOYSA-N
MW352.19 g/mol
LogP4.42
Rot. Bonds7

About N-[[3-bromo-2-(4,4,4-trifluorobutoxy)phenyl]methyl]cyclopropanamine

N-[[3-bromo-2-(4,4,4-trifluorobutoxy)phenyl]methyl]cyclopropanamine (PubChem CID 115513176) has the molecular formula C14H17BrF3NO and a molecular weight of 352.19 g/mol. Its IUPAC name is N-[[3-bromo-2-(4,4,4-trifluorobutoxy)phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-bromo-2-(4,4,4-trifluorobutoxy)phenyl]methyl]cyclopropanamine
PubChem CID115513176
Molecular FormulaC14H17BrF3NO
Molecular Weight352.19 g/mol
Exact Mass351.04
IUPAC NameN-[[3-bromo-2-(4,4,4-trifluorobutoxy)phenyl]methyl]cyclopropanamine
SMILESFC(F)(F)CCCOc1c(Br)cccc1CNC1CC1
InChIInChI=1S/C14H17BrF3NO/c15-12-4-1-3-10(9-19-11-5-6-11)13(12)20-8-2-7-14(16,17)18/h1,3-4,11,19H,2,5-9H2
InChIKeyOLRBIYOURUDXJU-UHFFFAOYSA-N
XLogP4.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-bromo-2-[(2-bromophenyl)methoxy]phenyl]methyl]cyclopropanamine
CID 63499386
N-[[3-bromo-2-(4,4,4-trifluorobutoxy)phenyl]methyl]-2-methoxyethanamine
CID 115513226
2-[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]acetonitrile
CID 61391071
N-[(3-bromo-2-cycloheptyloxyphenyl)methyl]cyclopropanamine
CID 82926270
N-[[3-bromo-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]cyclopropanamine
CID 61493253
N-[[2-[(2-bromophenyl)methoxy]-3-fluorophenyl]methyl]cyclopropanamine
CID 115953688
N-[(2-butoxy-3-fluorophenyl)methyl]cyclopropanamine
CID 112609819
N-[[3-bromo-2-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 64553120
N-[2-(2,6-dibromophenoxy)ethyl]cyclopentanamine
CID 62599325
N-[[2-(3-ethoxypropoxy)-3-methylphenyl]methyl]cyclopropanamine
CID 112610027
2-[1-[[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]methyl]cyclopropyl]acetonitrile
CID 65481504
N-[[1-(3,3,3-trifluoropropyl)indol-4-yl]methyl]cyclopropanamine
CID 64567360

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-2-(4,4,4-trifluorobutoxy)phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-bromo-2-(4,4,4-trifluorobutoxy)phenyl]methyl]cyclopropanamine (CID 115513176) is N-[[3-bromo-2-(4,4,4-trifluorobutoxy)phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-bromo-2-(4,4,4-trifluorobutoxy)phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-bromo-2-(4,4,4-trifluorobutoxy)phenyl]methyl]cyclopropanamine is FC(F)(F)CCCOc1c(Br)cccc1CNC1CC1.
What is the InChIKey of N-[[3-bromo-2-(4,4,4-trifluorobutoxy)phenyl]methyl]cyclopropanamine?
The InChIKey is OLRBIYOURUDXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF3NO/c15-12-4-1-3-10(9-19-11-5-6-11)13(12)20-8-2-7-14(16,17)18/h1,3-4,11,19H,2,5-9H2.
What are the key properties of N-[[3-bromo-2-(4,4,4-trifluorobutoxy)phenyl]methyl]cyclopropanamine?
N-[[3-bromo-2-(4,4,4-trifluorobutoxy)phenyl]methyl]cyclopropanamine has a molecular weight of 352.19 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-2-(4,4,4-trifluorobutoxy)phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 115513176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).