N-butyl-N-(3,3,3-trifluoroprop-1-ynyl)butan-1-amine

C11H18F3N — CID 10987818

IUPACN-butyl-N-(3,3,3-trifluoroprop-1-ynyl)butan-1-amine
SMILESCCCCN(C#CC(F)(F)F)CCCC
InChIInChI=1S/C11H18F3N/c1-3-5-8-15(9-6-4-2)10-7-11(12,13)14/h3-6,8-9H2,1-2H3
InChIKeyVMEDCCNUPVOHMB-UHFFFAOYSA-N
MW221.27 g/mol
LogP3.41
Rot. Bonds6

About N-butyl-N-(3,3,3-trifluoroprop-1-ynyl)butan-1-amine

N-butyl-N-(3,3,3-trifluoroprop-1-ynyl)butan-1-amine (PubChem CID 10987818) has the molecular formula C11H18F3N and a molecular weight of 221.27 g/mol. Its IUPAC name is N-butyl-N-(3,3,3-trifluoroprop-1-ynyl)butan-1-amine.

Molecular Properties

Compound NameN-butyl-N-(3,3,3-trifluoroprop-1-ynyl)butan-1-amine
PubChem CID10987818
Molecular FormulaC11H18F3N
Molecular Weight221.27 g/mol
Exact Mass221.14
IUPAC NameN-butyl-N-(3,3,3-trifluoroprop-1-ynyl)butan-1-amine
SMILESCCCCN(C#CC(F)(F)F)CCCC
InChIInChI=1S/C11H18F3N/c1-3-5-8-15(9-6-4-2)10-7-11(12,13)14/h3-6,8-9H2,1-2H3
InChIKeyVMEDCCNUPVOHMB-UHFFFAOYSA-N
XLogP3.41
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.27
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(3,3,3-trifluoroprop-1-ynyl)butan-1-amine?
The IUPAC name of N-butyl-N-(3,3,3-trifluoroprop-1-ynyl)butan-1-amine (CID 10987818) is N-butyl-N-(3,3,3-trifluoroprop-1-ynyl)butan-1-amine.
What is the SMILES notation for N-butyl-N-(3,3,3-trifluoroprop-1-ynyl)butan-1-amine?
The canonical SMILES for N-butyl-N-(3,3,3-trifluoroprop-1-ynyl)butan-1-amine is CCCCN(C#CC(F)(F)F)CCCC.
What is the InChIKey of N-butyl-N-(3,3,3-trifluoroprop-1-ynyl)butan-1-amine?
The InChIKey is VMEDCCNUPVOHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N/c1-3-5-8-15(9-6-4-2)10-7-11(12,13)14/h3-6,8-9H2,1-2H3.
What are the key properties of N-butyl-N-(3,3,3-trifluoroprop-1-ynyl)butan-1-amine?
N-butyl-N-(3,3,3-trifluoroprop-1-ynyl)butan-1-amine has a molecular weight of 221.27 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(3,3,3-trifluoroprop-1-ynyl)butan-1-amine is sourced from PubChem (CID 10987818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).