(3,3-difluorocyclobutyl)-dimethyl-prop-2-enylazanium

C9H16F2N+ — CID 178136988

IUPAC(3,3-difluorocyclobutyl)-dimethyl-prop-2-enylazanium
SMILESC=CC[N+](C)(C)C1CC(F)(F)C1
InChIInChI=1S/C9H16F2N/c1-4-5-12(2,3)8-6-9(10,11)7-8/h4,8H,1,5-7H2,2-3H3/q+1
InChIKeyDQOXPLAAERIOOY-UHFFFAOYSA-N
MW176.23 g/mol
LogP2.05
Rot. Bonds3

About (3,3-difluorocyclobutyl)-dimethyl-prop-2-enylazanium

(3,3-difluorocyclobutyl)-dimethyl-prop-2-enylazanium (PubChem CID 178136988) has the molecular formula C9H16F2N+ and a molecular weight of 176.23 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl)-dimethyl-prop-2-enylazanium.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl)-dimethyl-prop-2-enylazanium
PubChem CID178136988
Molecular FormulaC9H16F2N+
Molecular Weight176.23 g/mol
Exact Mass176.12
IUPAC Name(3,3-difluorocyclobutyl)-dimethyl-prop-2-enylazanium
SMILESC=CC[N+](C)(C)C1CC(F)(F)C1
InChIInChI=1S/C9H16F2N/c1-4-5-12(2,3)8-6-9(10,11)7-8/h4,8H,1,5-7H2,2-3H3/q+1
InChIKeyDQOXPLAAERIOOY-UHFFFAOYSA-N
XLogP2.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.23
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-buta-1,3-dien-2-yl-3,3-difluoro-N-methylcyclobutan-1-amine
CID 166779739
(2S)-3-fluoro-N-methyl-N-prop-2-enylbutan-2-amine
CID 173903845
3,3,3-trifluoro-N-propan-2-yl-N-prop-2-enylpropan-1-amine
CID 176847649
3,3-difluoro-N-propan-2-yl-N-prop-1-en-2-ylcyclobutan-1-amine
CID 176924039
2-fluoro-N,N-bis(prop-2-en-1-yl)cyclobutan-1-amine
CID 168021739
N-methyl-N-prop-2-enylcyclobutanamine
CID 129229278
N-propan-2-yl-N-prop-2-enylcyclobutanamine
CID 131208595
N-[(E)-but-2-enyl]-N-methylcyclobutanamine
CID 131234437
Cyclobutyl-dimethyl-prop-2-enylazanium
CID 178137013
N-ethyl-N-prop-2-enylcyclobutanamine
CID 127002201

Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl)-dimethyl-prop-2-enylazanium?
The IUPAC name of (3,3-difluorocyclobutyl)-dimethyl-prop-2-enylazanium (CID 178136988) is (3,3-difluorocyclobutyl)-dimethyl-prop-2-enylazanium.
What is the SMILES notation for (3,3-difluorocyclobutyl)-dimethyl-prop-2-enylazanium?
The canonical SMILES for (3,3-difluorocyclobutyl)-dimethyl-prop-2-enylazanium is C=CC[N+](C)(C)C1CC(F)(F)C1.
What is the InChIKey of (3,3-difluorocyclobutyl)-dimethyl-prop-2-enylazanium?
The InChIKey is DQOXPLAAERIOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2N/c1-4-5-12(2,3)8-6-9(10,11)7-8/h4,8H,1,5-7H2,2-3H3/q+1.
What are the key properties of (3,3-difluorocyclobutyl)-dimethyl-prop-2-enylazanium?
(3,3-difluorocyclobutyl)-dimethyl-prop-2-enylazanium has a molecular weight of 176.23 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclobutyl)-dimethyl-prop-2-enylazanium is sourced from PubChem (CID 178136988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).