3-(3-bromophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclobutan-1-amine

C14H17BrF3NO — CID 63826587

IUPAC3-(3-bromophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclobutan-1-amine
SMILESFC(F)(F)COCCNC1CC(c2cccc(Br)c2)C1
InChIInChI=1S/C14H17BrF3NO/c15-12-3-1-2-10(6-12)11-7-13(8-11)19-4-5-20-9-14(16,17)18/h1-3,6,11,13,19H,4-5,7-9H2
InChIKeyDSSCSBPZSYZWBD-UHFFFAOYSA-N
MW352.19 g/mol
LogP3.86
Rot. Bonds6

About 3-(3-bromophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclobutan-1-amine

3-(3-bromophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclobutan-1-amine (PubChem CID 63826587) has the molecular formula C14H17BrF3NO and a molecular weight of 352.19 g/mol. Its IUPAC name is 3-(3-bromophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-(3-bromophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclobutan-1-amine
PubChem CID63826587
Molecular FormulaC14H17BrF3NO
Molecular Weight352.19 g/mol
Exact Mass351.04
IUPAC Name3-(3-bromophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclobutan-1-amine
SMILESFC(F)(F)COCCNC1CC(c2cccc(Br)c2)C1
InChIInChI=1S/C14H17BrF3NO/c15-12-3-1-2-10(6-12)11-7-13(8-11)19-4-5-20-9-14(16,17)18/h1-3,6,11,13,19H,4-5,7-9H2
InChIKeyDSSCSBPZSYZWBD-UHFFFAOYSA-N
XLogP3.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 53.86
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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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclobutan-1-amine?
The IUPAC name of 3-(3-bromophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclobutan-1-amine (CID 63826587) is 3-(3-bromophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclobutan-1-amine.
What is the SMILES notation for 3-(3-bromophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclobutan-1-amine?
The canonical SMILES for 3-(3-bromophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclobutan-1-amine is FC(F)(F)COCCNC1CC(c2cccc(Br)c2)C1.
What is the InChIKey of 3-(3-bromophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclobutan-1-amine?
The InChIKey is DSSCSBPZSYZWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF3NO/c15-12-3-1-2-10(6-12)11-7-13(8-11)19-4-5-20-9-14(16,17)18/h1-3,6,11,13,19H,4-5,7-9H2.
What are the key properties of 3-(3-bromophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclobutan-1-amine?
3-(3-bromophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclobutan-1-amine has a molecular weight of 352.19 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclobutan-1-amine is sourced from PubChem (CID 63826587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).