N-tert-butyl-2-(difluoromethyl)-N-methylprop-2-en-1-amine

C9H17F2N — CID 139334921

IUPACN-tert-butyl-2-(difluoromethyl)-N-methylprop-2-en-1-amine
SMILESC=C(CN(C)C(C)(C)C)C(F)F
InChIInChI=1S/C9H17F2N/c1-7(8(10)11)6-12(5)9(2,3)4/h8H,1,6H2,2-5H3
InChIKeyGEAKKKVUKFFPTF-UHFFFAOYSA-N
MW177.24 g/mol
LogP2.54
Rot. Bonds3

About N-tert-butyl-2-(difluoromethyl)-N-methylprop-2-en-1-amine

N-tert-butyl-2-(difluoromethyl)-N-methylprop-2-en-1-amine (PubChem CID 139334921) has the molecular formula C9H17F2N and a molecular weight of 177.24 g/mol. Its IUPAC name is N-tert-butyl-2-(difluoromethyl)-N-methylprop-2-en-1-amine.

Molecular Properties

Compound NameN-tert-butyl-2-(difluoromethyl)-N-methylprop-2-en-1-amine
PubChem CID139334921
Molecular FormulaC9H17F2N
Molecular Weight177.24 g/mol
Exact Mass177.13
IUPAC NameN-tert-butyl-2-(difluoromethyl)-N-methylprop-2-en-1-amine
SMILESC=C(CN(C)C(C)(C)C)C(F)F
InChIInChI=1S/C9H17F2N/c1-7(8(10)11)6-12(5)9(2,3)4/h8H,1,6H2,2-5H3
InChIKeyGEAKKKVUKFFPTF-UHFFFAOYSA-N
XLogP2.54
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.24
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(difluoromethyl)-N-methylprop-2-en-1-amine?
The IUPAC name of N-tert-butyl-2-(difluoromethyl)-N-methylprop-2-en-1-amine (CID 139334921) is N-tert-butyl-2-(difluoromethyl)-N-methylprop-2-en-1-amine.
What is the SMILES notation for N-tert-butyl-2-(difluoromethyl)-N-methylprop-2-en-1-amine?
The canonical SMILES for N-tert-butyl-2-(difluoromethyl)-N-methylprop-2-en-1-amine is C=C(CN(C)C(C)(C)C)C(F)F.
What is the InChIKey of N-tert-butyl-2-(difluoromethyl)-N-methylprop-2-en-1-amine?
The InChIKey is GEAKKKVUKFFPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2N/c1-7(8(10)11)6-12(5)9(2,3)4/h8H,1,6H2,2-5H3.
What are the key properties of N-tert-butyl-2-(difluoromethyl)-N-methylprop-2-en-1-amine?
N-tert-butyl-2-(difluoromethyl)-N-methylprop-2-en-1-amine has a molecular weight of 177.24 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(difluoromethyl)-N-methylprop-2-en-1-amine is sourced from PubChem (CID 139334921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).