N-buta-1,3-dien-2-yl-N-methyl-3-(trifluoromethyl)pentan-2-amine

C11H18F3N — CID 123968422

IUPACN-buta-1,3-dien-2-yl-N-methyl-3-(trifluoromethyl)pentan-2-amine
SMILESC=CC(=C)N(C)C(C)C(CC)C(F)(F)F
InChIInChI=1S/C11H18F3N/c1-6-8(3)15(5)9(4)10(7-2)11(12,13)14/h6,9-10H,1,3,7H2,2,4-5H3
InChIKeyONSQIUAUPLRVTO-UHFFFAOYSA-N
MW221.27 g/mol
LogP3.59
Rot. Bonds5

About N-buta-1,3-dien-2-yl-N-methyl-3-(trifluoromethyl)pentan-2-amine

N-buta-1,3-dien-2-yl-N-methyl-3-(trifluoromethyl)pentan-2-amine (PubChem CID 123968422) has the molecular formula C11H18F3N and a molecular weight of 221.27 g/mol. Its IUPAC name is N-buta-1,3-dien-2-yl-N-methyl-3-(trifluoromethyl)pentan-2-amine.

Molecular Properties

Compound NameN-buta-1,3-dien-2-yl-N-methyl-3-(trifluoromethyl)pentan-2-amine
PubChem CID123968422
Molecular FormulaC11H18F3N
Molecular Weight221.27 g/mol
Exact Mass221.14
IUPAC NameN-buta-1,3-dien-2-yl-N-methyl-3-(trifluoromethyl)pentan-2-amine
SMILESC=CC(=C)N(C)C(C)C(CC)C(F)(F)F
InChIInChI=1S/C11H18F3N/c1-6-8(3)15(5)9(4)10(7-2)11(12,13)14/h6,9-10H,1,3,7H2,2,4-5H3
InChIKeyONSQIUAUPLRVTO-UHFFFAOYSA-N
XLogP3.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.27
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-buta-1,3-dien-2-yl-N-methyl-3-(trifluoromethyl)pentan-2-amine?
The IUPAC name of N-buta-1,3-dien-2-yl-N-methyl-3-(trifluoromethyl)pentan-2-amine (CID 123968422) is N-buta-1,3-dien-2-yl-N-methyl-3-(trifluoromethyl)pentan-2-amine.
What is the SMILES notation for N-buta-1,3-dien-2-yl-N-methyl-3-(trifluoromethyl)pentan-2-amine?
The canonical SMILES for N-buta-1,3-dien-2-yl-N-methyl-3-(trifluoromethyl)pentan-2-amine is C=CC(=C)N(C)C(C)C(CC)C(F)(F)F.
What is the InChIKey of N-buta-1,3-dien-2-yl-N-methyl-3-(trifluoromethyl)pentan-2-amine?
The InChIKey is ONSQIUAUPLRVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N/c1-6-8(3)15(5)9(4)10(7-2)11(12,13)14/h6,9-10H,1,3,7H2,2,4-5H3.
What are the key properties of N-buta-1,3-dien-2-yl-N-methyl-3-(trifluoromethyl)pentan-2-amine?
N-buta-1,3-dien-2-yl-N-methyl-3-(trifluoromethyl)pentan-2-amine has a molecular weight of 221.27 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-buta-1,3-dien-2-yl-N-methyl-3-(trifluoromethyl)pentan-2-amine is sourced from PubChem (CID 123968422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).