2,2-difluoro-N-methyl-3-(3-methylbut-3-enoxy)propan-1-amine

C9H17F2NO — CID 165462396

IUPAC2,2-difluoro-N-methyl-3-(3-methylbut-3-enoxy)propan-1-amine
SMILESC=C(C)CCOCC(F)(F)CNC
InChIInChI=1S/C9H17F2NO/c1-8(2)4-5-13-7-9(10,11)6-12-3/h12H,1,4-7H2,2-3H3
InChIKeyDXBXLAARTIGEQX-UHFFFAOYSA-N
MW193.24 g/mol
LogP1.82
Rot. Bonds7

About 2,2-difluoro-N-methyl-3-(3-methylbut-3-enoxy)propan-1-amine

2,2-difluoro-N-methyl-3-(3-methylbut-3-enoxy)propan-1-amine (PubChem CID 165462396) has the molecular formula C9H17F2NO and a molecular weight of 193.24 g/mol. Its IUPAC name is 2,2-difluoro-N-methyl-3-(3-methylbut-3-enoxy)propan-1-amine.

Molecular Properties

Compound Name2,2-difluoro-N-methyl-3-(3-methylbut-3-enoxy)propan-1-amine
PubChem CID165462396
Molecular FormulaC9H17F2NO
Molecular Weight193.24 g/mol
Exact Mass193.13
IUPAC Name2,2-difluoro-N-methyl-3-(3-methylbut-3-enoxy)propan-1-amine
SMILESC=C(C)CCOCC(F)(F)CNC
InChIInChI=1S/C9H17F2NO/c1-8(2)4-5-13-7-9(10,11)6-12-3/h12H,1,4-7H2,2-3H3
InChIKeyDXBXLAARTIGEQX-UHFFFAOYSA-N
XLogP1.82
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.24
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-methyl-3-(3-methylbut-3-enoxy)propan-1-amine?
The IUPAC name of 2,2-difluoro-N-methyl-3-(3-methylbut-3-enoxy)propan-1-amine (CID 165462396) is 2,2-difluoro-N-methyl-3-(3-methylbut-3-enoxy)propan-1-amine.
What is the SMILES notation for 2,2-difluoro-N-methyl-3-(3-methylbut-3-enoxy)propan-1-amine?
The canonical SMILES for 2,2-difluoro-N-methyl-3-(3-methylbut-3-enoxy)propan-1-amine is C=C(C)CCOCC(F)(F)CNC.
What is the InChIKey of 2,2-difluoro-N-methyl-3-(3-methylbut-3-enoxy)propan-1-amine?
The InChIKey is DXBXLAARTIGEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2NO/c1-8(2)4-5-13-7-9(10,11)6-12-3/h12H,1,4-7H2,2-3H3.
What are the key properties of 2,2-difluoro-N-methyl-3-(3-methylbut-3-enoxy)propan-1-amine?
2,2-difluoro-N-methyl-3-(3-methylbut-3-enoxy)propan-1-amine has a molecular weight of 193.24 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-methyl-3-(3-methylbut-3-enoxy)propan-1-amine is sourced from PubChem (CID 165462396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).