N-buta-1,3-dien-2-yl-3,3-difluoro-N-methylcyclobutan-1-amine

C9H13F2N — CID 166779739

IUPACN-buta-1,3-dien-2-yl-3,3-difluoro-N-methylcyclobutan-1-amine
SMILESC=CC(=C)N(C)C1CC(F)(F)C1
InChIInChI=1S/C9H13F2N/c1-4-7(2)12(3)8-5-9(10,11)6-8/h4,8H,1-2,5-6H2,3H3
InChIKeyMMXANNYYDDCTHT-UHFFFAOYSA-N
MW173.21 g/mol
LogP2.42
Rot. Bonds3

About N-buta-1,3-dien-2-yl-3,3-difluoro-N-methylcyclobutan-1-amine

N-buta-1,3-dien-2-yl-3,3-difluoro-N-methylcyclobutan-1-amine (PubChem CID 166779739) has the molecular formula C9H13F2N and a molecular weight of 173.21 g/mol. Its IUPAC name is N-buta-1,3-dien-2-yl-3,3-difluoro-N-methylcyclobutan-1-amine.

Molecular Properties

Compound NameN-buta-1,3-dien-2-yl-3,3-difluoro-N-methylcyclobutan-1-amine
PubChem CID166779739
Molecular FormulaC9H13F2N
Molecular Weight173.21 g/mol
Exact Mass173.10
IUPAC NameN-buta-1,3-dien-2-yl-3,3-difluoro-N-methylcyclobutan-1-amine
SMILESC=CC(=C)N(C)C1CC(F)(F)C1
InChIInChI=1S/C9H13F2N/c1-4-7(2)12(3)8-5-9(10,11)6-8/h4,8H,1-2,5-6H2,3H3
InChIKeyMMXANNYYDDCTHT-UHFFFAOYSA-N
XLogP2.42
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-buta-1,3-dien-2-yl-3,3-difluoro-N-methylcyclobutan-1-amine?
The IUPAC name of N-buta-1,3-dien-2-yl-3,3-difluoro-N-methylcyclobutan-1-amine (CID 166779739) is N-buta-1,3-dien-2-yl-3,3-difluoro-N-methylcyclobutan-1-amine.
What is the SMILES notation for N-buta-1,3-dien-2-yl-3,3-difluoro-N-methylcyclobutan-1-amine?
The canonical SMILES for N-buta-1,3-dien-2-yl-3,3-difluoro-N-methylcyclobutan-1-amine is C=CC(=C)N(C)C1CC(F)(F)C1.
What is the InChIKey of N-buta-1,3-dien-2-yl-3,3-difluoro-N-methylcyclobutan-1-amine?
The InChIKey is MMXANNYYDDCTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N/c1-4-7(2)12(3)8-5-9(10,11)6-8/h4,8H,1-2,5-6H2,3H3.
What are the key properties of N-buta-1,3-dien-2-yl-3,3-difluoro-N-methylcyclobutan-1-amine?
N-buta-1,3-dien-2-yl-3,3-difluoro-N-methylcyclobutan-1-amine has a molecular weight of 173.21 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-buta-1,3-dien-2-yl-3,3-difluoro-N-methylcyclobutan-1-amine is sourced from PubChem (CID 166779739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).