N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,3-difluoroaniline

C15H19F2N — CID 103276631

IUPACN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,3-difluoroaniline
SMILESCC1=CC(C)CC(CNc2cccc(F)c2F)C1
InChIInChI=1S/C15H19F2N/c1-10-6-11(2)8-12(7-10)9-18-14-5-3-4-13(16)15(14)17/h3-6,10,12,18H,7-9H2,1-2H3
InChIKeySOKZONJTUXAOAB-UHFFFAOYSA-N
MW251.32 g/mol
LogP4.37
Rot. Bonds3

About N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,3-difluoroaniline

N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,3-difluoroaniline (PubChem CID 103276631) has the molecular formula C15H19F2N and a molecular weight of 251.32 g/mol. Its IUPAC name is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,3-difluoroaniline.

Molecular Properties

Compound NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,3-difluoroaniline
PubChem CID103276631
Molecular FormulaC15H19F2N
Molecular Weight251.32 g/mol
Exact Mass251.15
IUPAC NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,3-difluoroaniline
SMILESCC1=CC(C)CC(CNc2cccc(F)c2F)C1
InChIInChI=1S/C15H19F2N/c1-10-6-11(2)8-12(7-10)9-18-14-5-3-4-13(16)15(14)17/h3-6,10,12,18H,7-9H2,1-2H3
InChIKeySOKZONJTUXAOAB-UHFFFAOYSA-N
XLogP4.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.32
LogP ≤ 54.37
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-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,3-difluoroaniline?
The IUPAC name of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,3-difluoroaniline (CID 103276631) is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,3-difluoroaniline.
What is the SMILES notation for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,3-difluoroaniline?
The canonical SMILES for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,3-difluoroaniline is CC1=CC(C)CC(CNc2cccc(F)c2F)C1.
What is the InChIKey of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,3-difluoroaniline?
The InChIKey is SOKZONJTUXAOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N/c1-10-6-11(2)8-12(7-10)9-18-14-5-3-4-13(16)15(14)17/h3-6,10,12,18H,7-9H2,1-2H3.
What are the key properties of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,3-difluoroaniline?
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,3-difluoroaniline has a molecular weight of 251.32 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,3-difluoroaniline is sourced from PubChem (CID 103276631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).