1-(2,2-difluoroethoxy)hept-6-yn-3-amine

C9H15F2NO — CID 103148963

IUPAC1-(2,2-difluoroethoxy)hept-6-yn-3-amine
SMILESC#CCCC(N)CCOCC(F)F
InChIInChI=1S/C9H15F2NO/c1-2-3-4-8(12)5-6-13-7-9(10)11/h1,8-9H,3-7,12H2
InChIKeyJHYZJZSGBDHPLI-UHFFFAOYSA-N
MW191.22 g/mol
LogP1.40
Rot. Bonds7

About 1-(2,2-difluoroethoxy)hept-6-yn-3-amine

1-(2,2-difluoroethoxy)hept-6-yn-3-amine (PubChem CID 103148963) has the molecular formula C9H15F2NO and a molecular weight of 191.22 g/mol. Its IUPAC name is 1-(2,2-difluoroethoxy)hept-6-yn-3-amine.

Molecular Properties

Compound Name1-(2,2-difluoroethoxy)hept-6-yn-3-amine
PubChem CID103148963
Molecular FormulaC9H15F2NO
Molecular Weight191.22 g/mol
Exact Mass191.11
IUPAC Name1-(2,2-difluoroethoxy)hept-6-yn-3-amine
SMILESC#CCCC(N)CCOCC(F)F
InChIInChI=1S/C9H15F2NO/c1-2-3-4-8(12)5-6-13-7-9(10)11/h1,8-9H,3-7,12H2
InChIKeyJHYZJZSGBDHPLI-UHFFFAOYSA-N
XLogP1.40
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.22
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 62601642
CID 62601642
CID 103147985
CID 103147985
CID 103147999
CID 103147999
CID 103148006
CID 103148006
CID 103148010
CID 103148010
CID 103148080
CID 103148080
CID 103148119
CID 103148119
CID 103148143
CID 103148143
CID 103148257
CID 103148257
CID 103148348
CID 103148348
CID 103148567
CID 103148567
CID 103148729
CID 103148729

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethoxy)hept-6-yn-3-amine?
The IUPAC name of 1-(2,2-difluoroethoxy)hept-6-yn-3-amine (CID 103148963) is 1-(2,2-difluoroethoxy)hept-6-yn-3-amine.
What is the SMILES notation for 1-(2,2-difluoroethoxy)hept-6-yn-3-amine?
The canonical SMILES for 1-(2,2-difluoroethoxy)hept-6-yn-3-amine is C#CCCC(N)CCOCC(F)F.
What is the InChIKey of 1-(2,2-difluoroethoxy)hept-6-yn-3-amine?
The InChIKey is JHYZJZSGBDHPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO/c1-2-3-4-8(12)5-6-13-7-9(10)11/h1,8-9H,3-7,12H2.
What are the key properties of 1-(2,2-difluoroethoxy)hept-6-yn-3-amine?
1-(2,2-difluoroethoxy)hept-6-yn-3-amine has a molecular weight of 191.22 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethoxy)hept-6-yn-3-amine is sourced from PubChem (CID 103148963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).