N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2,5-difluoro-4-methylaniline

C15H17F2N — CID 103585133

IUPACN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2,5-difluoro-4-methylaniline
SMILESCc1cc(F)c(NCC2CC3C=CC2C3)cc1F
InChIInChI=1S/C15H17F2N/c1-9-4-14(17)15(7-13(9)16)18-8-12-6-10-2-3-11(12)5-10/h2-4,7,10-12,18H,5-6,8H2,1H3
InChIKeyOOCNTAHWOPFUEC-UHFFFAOYSA-N
MW249.30 g/mol
LogP3.90
Rot. Bonds3

About N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2,5-difluoro-4-methylaniline

N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2,5-difluoro-4-methylaniline (PubChem CID 103585133) has the molecular formula C15H17F2N and a molecular weight of 249.30 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2,5-difluoro-4-methylaniline.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2,5-difluoro-4-methylaniline
PubChem CID103585133
Molecular FormulaC15H17F2N
Molecular Weight249.30 g/mol
Exact Mass249.13
IUPAC NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2,5-difluoro-4-methylaniline
SMILESCc1cc(F)c(NCC2CC3C=CC2C3)cc1F
InChIInChI=1S/C15H17F2N/c1-9-4-14(17)15(7-13(9)16)18-8-12-6-10-2-3-11(12)5-10/h2-4,7,10-12,18H,5-6,8H2,1H3
InChIKeyOOCNTAHWOPFUEC-UHFFFAOYSA-N
XLogP3.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 53.90
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-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2,5-difluoro-4-methylaniline?
The IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2,5-difluoro-4-methylaniline (CID 103585133) is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2,5-difluoro-4-methylaniline.
What is the SMILES notation for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2,5-difluoro-4-methylaniline?
The canonical SMILES for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2,5-difluoro-4-methylaniline is Cc1cc(F)c(NCC2CC3C=CC2C3)cc1F.
What is the InChIKey of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2,5-difluoro-4-methylaniline?
The InChIKey is OOCNTAHWOPFUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N/c1-9-4-14(17)15(7-13(9)16)18-8-12-6-10-2-3-11(12)5-10/h2-4,7,10-12,18H,5-6,8H2,1H3.
What are the key properties of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2,5-difluoro-4-methylaniline?
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2,5-difluoro-4-methylaniline has a molecular weight of 249.30 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2,5-difluoro-4-methylaniline is sourced from PubChem (CID 103585133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).