N-(2,6-difluoro-3-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine

C17H23F2N — CID 82819008

IUPACN-(2,6-difluoro-3-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCc1ccc(F)c(NC2C3(C)CCC(C3)C2(C)C)c1F
InChIInChI=1S/C17H23F2N/c1-10-5-6-12(18)14(13(10)19)20-15-16(2,3)11-7-8-17(15,4)9-11/h5-6,11,15,20H,7-9H2,1-4H3
InChIKeyKIYYHMHJODEZPO-UHFFFAOYSA-N
MW279.37 g/mol
LogP4.90
Rot. Bonds2

About N-(2,6-difluoro-3-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine

N-(2,6-difluoro-3-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine (PubChem CID 82819008) has the molecular formula C17H23F2N and a molecular weight of 279.37 g/mol. Its IUPAC name is N-(2,6-difluoro-3-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound NameN-(2,6-difluoro-3-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
PubChem CID82819008
Molecular FormulaC17H23F2N
Molecular Weight279.37 g/mol
Exact Mass279.18
IUPAC NameN-(2,6-difluoro-3-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCc1ccc(F)c(NC2C3(C)CCC(C3)C2(C)C)c1F
InChIInChI=1S/C17H23F2N/c1-10-5-6-12(18)14(13(10)19)20-15-16(2,3)11-7-8-17(15,4)9-11/h5-6,11,15,20H,7-9H2,1-4H3
InChIKeyKIYYHMHJODEZPO-UHFFFAOYSA-N
XLogP4.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluoro-3-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The IUPAC name of N-(2,6-difluoro-3-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine (CID 82819008) is N-(2,6-difluoro-3-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for N-(2,6-difluoro-3-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for N-(2,6-difluoro-3-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine is Cc1ccc(F)c(NC2C3(C)CCC(C3)C2(C)C)c1F.
What is the InChIKey of N-(2,6-difluoro-3-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The InChIKey is KIYYHMHJODEZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N/c1-10-5-6-12(18)14(13(10)19)20-15-16(2,3)11-7-8-17(15,4)9-11/h5-6,11,15,20H,7-9H2,1-4H3.
What are the key properties of N-(2,6-difluoro-3-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
N-(2,6-difluoro-3-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine has a molecular weight of 279.37 g/mol, XLogP of 4.90, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluoro-3-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 82819008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).