2,2-difluorohept-6-yn-3-amine

C7H11F2N — CID 130642457

IUPAC2,2-difluorohept-6-yn-3-amine
SMILESC#CCCC(N)C(C)(F)F
InChIInChI=1S/C7H11F2N/c1-3-4-5-6(10)7(2,8)9/h1,6H,4-5,10H2,2H3
InChIKeyHYTFAGLSZJOPLH-UHFFFAOYSA-N
MW147.17 g/mol
LogP1.38
Rot. Bonds3

About 2,2-difluorohept-6-yn-3-amine

2,2-difluorohept-6-yn-3-amine (PubChem CID 130642457) has the molecular formula C7H11F2N and a molecular weight of 147.17 g/mol. Its IUPAC name is 2,2-difluorohept-6-yn-3-amine.

Molecular Properties

Compound Name2,2-difluorohept-6-yn-3-amine
PubChem CID130642457
Molecular FormulaC7H11F2N
Molecular Weight147.17 g/mol
Exact Mass147.09
IUPAC Name2,2-difluorohept-6-yn-3-amine
SMILESC#CCCC(N)C(C)(F)F
InChIInChI=1S/C7H11F2N/c1-3-4-5-6(10)7(2,8)9/h1,6H,4-5,10H2,2H3
InChIKeyHYTFAGLSZJOPLH-UHFFFAOYSA-N
XLogP1.38
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.17
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluorohept-6-yn-3-amine?
The IUPAC name of 2,2-difluorohept-6-yn-3-amine (CID 130642457) is 2,2-difluorohept-6-yn-3-amine.
What is the SMILES notation for 2,2-difluorohept-6-yn-3-amine?
The canonical SMILES for 2,2-difluorohept-6-yn-3-amine is C#CCCC(N)C(C)(F)F.
What is the InChIKey of 2,2-difluorohept-6-yn-3-amine?
The InChIKey is HYTFAGLSZJOPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2N/c1-3-4-5-6(10)7(2,8)9/h1,6H,4-5,10H2,2H3.
What are the key properties of 2,2-difluorohept-6-yn-3-amine?
2,2-difluorohept-6-yn-3-amine has a molecular weight of 147.17 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluorohept-6-yn-3-amine is sourced from PubChem (CID 130642457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).