N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-bromo-2,6-difluoroaniline

C14H14BrF2N — CID 65467908

IUPACN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-bromo-2,6-difluoroaniline
SMILESFc1cc(Br)cc(F)c1NCC1CC2C=CC1C2
InChIInChI=1S/C14H14BrF2N/c15-11-5-12(16)14(13(17)6-11)18-7-10-4-8-1-2-9(10)3-8/h1-2,5-6,8-10,18H,3-4,7H2
InChIKeyMIFBEEKTBRWSMX-UHFFFAOYSA-N
MW314.17 g/mol
LogP4.35
Rot. Bonds3

About N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-bromo-2,6-difluoroaniline

N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-bromo-2,6-difluoroaniline (PubChem CID 65467908) has the molecular formula C14H14BrF2N and a molecular weight of 314.17 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-bromo-2,6-difluoroaniline.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-bromo-2,6-difluoroaniline
PubChem CID65467908
Molecular FormulaC14H14BrF2N
Molecular Weight314.17 g/mol
Exact Mass313.03
IUPAC NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-bromo-2,6-difluoroaniline
SMILESFc1cc(Br)cc(F)c1NCC1CC2C=CC1C2
InChIInChI=1S/C14H14BrF2N/c15-11-5-12(16)14(13(17)6-11)18-7-10-4-8-1-2-9(10)3-8/h1-2,5-6,8-10,18H,3-4,7H2
InChIKeyMIFBEEKTBRWSMX-UHFFFAOYSA-N
XLogP4.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 139240305
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CID 154712734
4-bromo-N-[(E)-3-(2-fluorophenyl)prop-2-enyl]aniline
CID 176437171
N-benzyl-4-bromo-2-fluoroaniline
CID 28446641
4-bromo-N-[(2,4-difluorophenyl)methyl]aniline
CID 28456971
4-Bromo-N-(2,6-difluorobenzyl)aniline
CID 28456978
N-[(4-aminocyclohexyl)methyl]-4-bromo-3-fluoro-N-methylaniline
CID 58438331
4-Bromo-N-(cyclopentylmethyl)-2-fluoroaniline
CID 63419246
N-benzyl-4-bromo-3-fluoroaniline
CID 65435916
4-bromo-N-(cyclohexylmethyl)-3-fluoroaniline
CID 65436454
4-bromo-N-ethyl-2,6-difluoroaniline
CID 65469677
4-bromo-2-fluoro-N-(2-fluoroethyl)aniline
CID 80699660

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-bromo-2,6-difluoroaniline?
The IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-bromo-2,6-difluoroaniline (CID 65467908) is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-bromo-2,6-difluoroaniline.
What is the SMILES notation for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-bromo-2,6-difluoroaniline?
The canonical SMILES for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-bromo-2,6-difluoroaniline is Fc1cc(Br)cc(F)c1NCC1CC2C=CC1C2.
What is the InChIKey of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-bromo-2,6-difluoroaniline?
The InChIKey is MIFBEEKTBRWSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF2N/c15-11-5-12(16)14(13(17)6-11)18-7-10-4-8-1-2-9(10)3-8/h1-2,5-6,8-10,18H,3-4,7H2.
What are the key properties of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-bromo-2,6-difluoroaniline?
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-bromo-2,6-difluoroaniline has a molecular weight of 314.17 g/mol, XLogP of 4.35, 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)-4-bromo-2,6-difluoroaniline is sourced from PubChem (CID 65467908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).