N-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromo-2-fluoroaniline

C14H17BrFN — CID 79554177

IUPACN-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromo-2-fluoroaniline
SMILESFc1cc(Br)ccc1NCC1CC2CCC1C2
InChIInChI=1S/C14H17BrFN/c15-12-3-4-14(13(16)7-12)17-8-11-6-9-1-2-10(11)5-9/h3-4,7,9-11,17H,1-2,5-6,8H2
InChIKeyCSQUFEAVYOAADG-UHFFFAOYSA-N
MW298.20 g/mol
LogP4.44
Rot. Bonds3

About N-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromo-2-fluoroaniline

N-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromo-2-fluoroaniline (PubChem CID 79554177) has the molecular formula C14H17BrFN and a molecular weight of 298.20 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromo-2-fluoroaniline.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromo-2-fluoroaniline
PubChem CID79554177
Molecular FormulaC14H17BrFN
Molecular Weight298.20 g/mol
Exact Mass297.05
IUPAC NameN-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromo-2-fluoroaniline
SMILESFc1cc(Br)ccc1NCC1CC2CCC1C2
InChIInChI=1S/C14H17BrFN/c15-12-3-4-14(13(16)7-12)17-8-11-6-9-1-2-10(11)5-9/h3-4,7,9-11,17H,1-2,5-6,8H2
InChIKeyCSQUFEAVYOAADG-UHFFFAOYSA-N
XLogP4.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.20
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-(2-bicyclo[2.2.1]heptanylmethyl)-2,4-difluoroaniline
CID 79554182
N-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromo-2-chloroaniline
CID 79554670
N-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromo-2,5-difluoroaniline
CID 107611175
4-(2-bicyclo[2.2.1]heptanylmethylamino)-3-fluorobenzonitrile
CID 62733661
N-(2-bicyclo[2.2.1]heptanylmethyl)-2,5-difluoroaniline
CID 79554094
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-chloro-4-fluoroaniline
CID 79554345
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 2338272
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 50935599
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-bromo-2-fluoroaniline
CID 43759750
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-chloro-4-methylaniline
CID 79554507
4-bromo-N-(cyclohexylmethyl)-2-fluoroaniline
CID 29052172
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-bromo-2-fluorophenyl)thiourea
CID 124833725

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromo-2-fluoroaniline?
The IUPAC name of N-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromo-2-fluoroaniline (CID 79554177) is N-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromo-2-fluoroaniline.
What is the SMILES notation for N-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromo-2-fluoroaniline?
The canonical SMILES for N-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromo-2-fluoroaniline is Fc1cc(Br)ccc1NCC1CC2CCC1C2.
What is the InChIKey of N-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromo-2-fluoroaniline?
The InChIKey is CSQUFEAVYOAADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN/c15-12-3-4-14(13(16)7-12)17-8-11-6-9-1-2-10(11)5-9/h3-4,7,9-11,17H,1-2,5-6,8H2.
What are the key properties of N-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromo-2-fluoroaniline?
N-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromo-2-fluoroaniline has a molecular weight of 298.20 g/mol, XLogP of 4.44, 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]heptanylmethyl)-4-bromo-2-fluoroaniline is sourced from PubChem (CID 79554177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).