N-[[3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]butan-1-amine

C13H23F3N2 — CID 66775078

IUPACN-[[3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]butan-1-amine
SMILESCCCCNCC1C2CN(CCC(F)(F)F)CC12
InChIInChI=1S/C13H23F3N2/c1-2-3-5-17-7-10-11-8-18(9-12(10)11)6-4-13(14,15)16/h10-12,17H,2-9H2,1H3
InChIKeyMPGILBDOZTXZGS-UHFFFAOYSA-N
MW264.33 g/mol
LogP2.51
Rot. Bonds7

About N-[[3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]butan-1-amine

N-[[3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]butan-1-amine (PubChem CID 66775078) has the molecular formula C13H23F3N2 and a molecular weight of 264.33 g/mol. Its IUPAC name is N-[[3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-[[3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]butan-1-amine
PubChem CID66775078
Molecular FormulaC13H23F3N2
Molecular Weight264.33 g/mol
Exact Mass264.18
IUPAC NameN-[[3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]butan-1-amine
SMILESCCCCNCC1C2CN(CCC(F)(F)F)CC12
InChIInChI=1S/C13H23F3N2/c1-2-3-5-17-7-10-11-8-18(9-12(10)11)6-4-13(14,15)16/h10-12,17H,2-9H2,1H3
InChIKeyMPGILBDOZTXZGS-UHFFFAOYSA-N
XLogP2.51
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.51
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 N-[[3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]butan-1-amine?
The IUPAC name of N-[[3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]butan-1-amine (CID 66775078) is N-[[3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]butan-1-amine.
What is the SMILES notation for N-[[3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]butan-1-amine?
The canonical SMILES for N-[[3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]butan-1-amine is CCCCNCC1C2CN(CCC(F)(F)F)CC12.
What is the InChIKey of N-[[3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]butan-1-amine?
The InChIKey is MPGILBDOZTXZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2/c1-2-3-5-17-7-10-11-8-18(9-12(10)11)6-4-13(14,15)16/h10-12,17H,2-9H2,1H3.
What are the key properties of N-[[3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]butan-1-amine?
N-[[3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]butan-1-amine has a molecular weight of 264.33 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]butan-1-amine is sourced from PubChem (CID 66775078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).