N-(2,2-difluoroethyl)-3-methylbut-2-en-1-amine

C7H13F2N — CID 107900199

IUPACN-(2,2-difluoroethyl)-3-methylbut-2-en-1-amine
SMILESCC(C)=CCNCC(F)F
InChIInChI=1S/C7H13F2N/c1-6(2)3-4-10-5-7(8)9/h3,7,10H,4-5H2,1-2H3
InChIKeyJPVGUTYJSKKNFM-UHFFFAOYSA-N
MW149.18 g/mol
LogP1.81
Rot. Bonds4

About N-(2,2-difluoroethyl)-3-methylbut-2-en-1-amine

N-(2,2-difluoroethyl)-3-methylbut-2-en-1-amine (PubChem CID 107900199) has the molecular formula C7H13F2N and a molecular weight of 149.18 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-3-methylbut-2-en-1-amine.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-3-methylbut-2-en-1-amine
PubChem CID107900199
Molecular FormulaC7H13F2N
Molecular Weight149.18 g/mol
Exact Mass149.10
IUPAC NameN-(2,2-difluoroethyl)-3-methylbut-2-en-1-amine
SMILESCC(C)=CCNCC(F)F
InChIInChI=1S/C7H13F2N/c1-6(2)3-4-10-5-7(8)9/h3,7,10H,4-5H2,1-2H3
InChIKeyJPVGUTYJSKKNFM-UHFFFAOYSA-N
XLogP1.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.18
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 N-(2,2-difluoroethyl)-3-methylbut-2-en-1-amine?
The IUPAC name of N-(2,2-difluoroethyl)-3-methylbut-2-en-1-amine (CID 107900199) is N-(2,2-difluoroethyl)-3-methylbut-2-en-1-amine.
What is the SMILES notation for N-(2,2-difluoroethyl)-3-methylbut-2-en-1-amine?
The canonical SMILES for N-(2,2-difluoroethyl)-3-methylbut-2-en-1-amine is CC(C)=CCNCC(F)F.
What is the InChIKey of N-(2,2-difluoroethyl)-3-methylbut-2-en-1-amine?
The InChIKey is JPVGUTYJSKKNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2N/c1-6(2)3-4-10-5-7(8)9/h3,7,10H,4-5H2,1-2H3.
What are the key properties of N-(2,2-difluoroethyl)-3-methylbut-2-en-1-amine?
N-(2,2-difluoroethyl)-3-methylbut-2-en-1-amine has a molecular weight of 149.18 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-3-methylbut-2-en-1-amine is sourced from PubChem (CID 107900199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).