N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,5-dichloro-4-(difluoromethoxy)aniline

C15H15Cl2F2NO — CID 63449782

IUPACN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,5-dichloro-4-(difluoromethoxy)aniline
SMILESFC(F)Oc1c(Cl)cc(NCC2CC3C=CC2C3)cc1Cl
InChIInChI=1S/C15H15Cl2F2NO/c16-12-5-11(6-13(17)14(12)21-15(18)19)20-7-10-4-8-1-2-9(10)3-8/h1-2,5-6,8-10,15,20H,3-4,7H2
InChIKeyHABLQRRDEKUYOL-UHFFFAOYSA-N
MW334.19 g/mol
LogP5.22
Rot. Bonds5

About N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,5-dichloro-4-(difluoromethoxy)aniline

N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,5-dichloro-4-(difluoromethoxy)aniline (PubChem CID 63449782) has the molecular formula C15H15Cl2F2NO and a molecular weight of 334.19 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,5-dichloro-4-(difluoromethoxy)aniline.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,5-dichloro-4-(difluoromethoxy)aniline
PubChem CID63449782
Molecular FormulaC15H15Cl2F2NO
Molecular Weight334.19 g/mol
Exact Mass333.05
IUPAC NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,5-dichloro-4-(difluoromethoxy)aniline
SMILESFC(F)Oc1c(Cl)cc(NCC2CC3C=CC2C3)cc1Cl
InChIInChI=1S/C15H15Cl2F2NO/c16-12-5-11(6-13(17)14(12)21-15(18)19)20-7-10-4-8-1-2-9(10)3-8/h1-2,5-6,8-10,15,20H,3-4,7H2
InChIKeyHABLQRRDEKUYOL-UHFFFAOYSA-N
XLogP5.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.19
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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)-3,5-dichloro-4-(difluoromethoxy)aniline?
The IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,5-dichloro-4-(difluoromethoxy)aniline (CID 63449782) is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,5-dichloro-4-(difluoromethoxy)aniline.
What is the SMILES notation for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,5-dichloro-4-(difluoromethoxy)aniline?
The canonical SMILES for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,5-dichloro-4-(difluoromethoxy)aniline is FC(F)Oc1c(Cl)cc(NCC2CC3C=CC2C3)cc1Cl.
What is the InChIKey of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,5-dichloro-4-(difluoromethoxy)aniline?
The InChIKey is HABLQRRDEKUYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2F2NO/c16-12-5-11(6-13(17)14(12)21-15(18)19)20-7-10-4-8-1-2-9(10)3-8/h1-2,5-6,8-10,15,20H,3-4,7H2.
What are the key properties of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,5-dichloro-4-(difluoromethoxy)aniline?
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,5-dichloro-4-(difluoromethoxy)aniline has a molecular weight of 334.19 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,5-dichloro-4-(difluoromethoxy)aniline is sourced from PubChem (CID 63449782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).