N-(3,3-difluorocyclobutyl)-4-methylcyclohex-3-en-1-amine;2-methylpropane

C15H27F2N — CID 154694577

IUPACN-(3,3-difluorocyclobutyl)-4-methylcyclohex-3-en-1-amine;2-methylpropane
SMILESCC(C)C.CC1=CCC(NC2CC(F)(F)C2)CC1
InChIInChI=1S/C11H17F2N.C4H10/c1-8-2-4-9(5-3-8)14-10-6-11(12,13)7-10;1-4(2)3/h2,9-10,14H,3-7H2,1H3;4H,1-3H3
InChIKeyQSEGXOCDAWMQFK-UHFFFAOYSA-N
MW259.38 g/mol
LogP4.53
Rot. Bonds2

About N-(3,3-difluorocyclobutyl)-4-methylcyclohex-3-en-1-amine;2-methylpropane

N-(3,3-difluorocyclobutyl)-4-methylcyclohex-3-en-1-amine;2-methylpropane (PubChem CID 154694577) has the molecular formula C15H27F2N and a molecular weight of 259.38 g/mol. Its IUPAC name is N-(3,3-difluorocyclobutyl)-4-methylcyclohex-3-en-1-amine;2-methylpropane.

Molecular Properties

Compound NameN-(3,3-difluorocyclobutyl)-4-methylcyclohex-3-en-1-amine;2-methylpropane
PubChem CID154694577
Molecular FormulaC15H27F2N
Molecular Weight259.38 g/mol
Exact Mass259.21
IUPAC NameN-(3,3-difluorocyclobutyl)-4-methylcyclohex-3-en-1-amine;2-methylpropane
SMILESCC(C)C.CC1=CCC(NC2CC(F)(F)C2)CC1
InChIInChI=1S/C11H17F2N.C4H10/c1-8-2-4-9(5-3-8)14-10-6-11(12,13)7-10;1-4(2)3/h2,9-10,14H,3-7H2,1H3;4H,1-3H3
InChIKeyQSEGXOCDAWMQFK-UHFFFAOYSA-N
XLogP4.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 54.53
H-Bond Donors ≤ 51
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-(3,3-difluorocyclobutyl)-4-methylcyclohex-3-en-1-amine;2-methylpropane?
The IUPAC name of N-(3,3-difluorocyclobutyl)-4-methylcyclohex-3-en-1-amine;2-methylpropane (CID 154694577) is N-(3,3-difluorocyclobutyl)-4-methylcyclohex-3-en-1-amine;2-methylpropane.
What is the SMILES notation for N-(3,3-difluorocyclobutyl)-4-methylcyclohex-3-en-1-amine;2-methylpropane?
The canonical SMILES for N-(3,3-difluorocyclobutyl)-4-methylcyclohex-3-en-1-amine;2-methylpropane is CC(C)C.CC1=CCC(NC2CC(F)(F)C2)CC1.
What is the InChIKey of N-(3,3-difluorocyclobutyl)-4-methylcyclohex-3-en-1-amine;2-methylpropane?
The InChIKey is QSEGXOCDAWMQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N.C4H10/c1-8-2-4-9(5-3-8)14-10-6-11(12,13)7-10;1-4(2)3/h2,9-10,14H,3-7H2,1H3;4H,1-3H3.
What are the key properties of N-(3,3-difluorocyclobutyl)-4-methylcyclohex-3-en-1-amine;2-methylpropane?
N-(3,3-difluorocyclobutyl)-4-methylcyclohex-3-en-1-amine;2-methylpropane has a molecular weight of 259.38 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluorocyclobutyl)-4-methylcyclohex-3-en-1-amine;2-methylpropane is sourced from PubChem (CID 154694577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).