1-(2-bicyclo[2.2.1]heptanyl)-3-(5-bromo-2-fluorophenyl)propan-2-amine

C16H21BrFN — CID 115839806

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-3-(5-bromo-2-fluorophenyl)propan-2-amine
SMILESNC(Cc1cc(Br)ccc1F)CC1CC2CCC1C2
InChIInChI=1S/C16H21BrFN/c17-14-3-4-16(18)13(7-14)9-15(19)8-12-6-10-1-2-11(12)5-10/h3-4,7,10-12,15H,1-2,5-6,8-9,19H2
InChIKeyBBVVARNQCFDKSR-UHFFFAOYSA-N
MW326.25 g/mol
LogP4.28
Rot. Bonds4

About 1-(2-bicyclo[2.2.1]heptanyl)-3-(5-bromo-2-fluorophenyl)propan-2-amine

1-(2-bicyclo[2.2.1]heptanyl)-3-(5-bromo-2-fluorophenyl)propan-2-amine (PubChem CID 115839806) has the molecular formula C16H21BrFN and a molecular weight of 326.25 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-3-(5-bromo-2-fluorophenyl)propan-2-amine.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-3-(5-bromo-2-fluorophenyl)propan-2-amine
PubChem CID115839806
Molecular FormulaC16H21BrFN
Molecular Weight326.25 g/mol
Exact Mass325.08
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-3-(5-bromo-2-fluorophenyl)propan-2-amine
SMILESNC(Cc1cc(Br)ccc1F)CC1CC2CCC1C2
InChIInChI=1S/C16H21BrFN/c17-14-3-4-16(18)13(7-14)9-15(19)8-12-6-10-1-2-11(12)5-10/h3-4,7,10-12,15H,1-2,5-6,8-9,19H2
InChIKeyBBVVARNQCFDKSR-UHFFFAOYSA-N
XLogP4.28
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.25
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-bicyclo[2.2.1]heptanyl)-3-(2-bromo-3-fluorophenyl)propan-2-amine
CID 105020691
1-(2-bicyclo[2.2.1]heptanyl)-3-(3-chlorophenyl)propan-2-amine
CID 55223192
2-(2-bicyclo[2.2.1]heptanyl)-1-(2,5-difluorophenyl)ethanamine
CID 43197828
1-(2-bicyclo[2.2.1]heptanyl)-3-(3,4-dichlorophenyl)propan-2-amine
CID 63527803
2-(5-bromo-2-fluorophenyl)-1-cyclohexylethanamine
CID 55095635
N-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromo-2-fluoroaniline
CID 79554177
1-(5-bromo-2-fluorophenyl)-3-(2,6-difluorophenyl)propan-2-amine
CID 115839093
1-(2-bicyclo[2.2.1]heptanyl)-3-(3-bromo-2,6-difluorophenyl)propan-2-ol
CID 106274498
1-(5-bromo-2-fluorophenyl)-3-(2,4-dichlorophenyl)propan-2-amine
CID 63412312
1-(5-bromo-2-fluorophenyl)-3-(2,3-difluorophenyl)propan-2-amine
CID 115839557
2-(2-bicyclo[2.2.1]heptanyl)-1-(3-fluoro-4-methylphenyl)ethanamine
CID 79557851
2-[2-chloro-2-(2,4,6-trifluorophenyl)ethyl]bicyclo[2.2.1]heptane
CID 63430426

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-(5-bromo-2-fluorophenyl)propan-2-amine?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-(5-bromo-2-fluorophenyl)propan-2-amine (CID 115839806) is 1-(2-bicyclo[2.2.1]heptanyl)-3-(5-bromo-2-fluorophenyl)propan-2-amine.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-3-(5-bromo-2-fluorophenyl)propan-2-amine?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-3-(5-bromo-2-fluorophenyl)propan-2-amine is NC(Cc1cc(Br)ccc1F)CC1CC2CCC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-3-(5-bromo-2-fluorophenyl)propan-2-amine?
The InChIKey is BBVVARNQCFDKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFN/c17-14-3-4-16(18)13(7-14)9-15(19)8-12-6-10-1-2-11(12)5-10/h3-4,7,10-12,15H,1-2,5-6,8-9,19H2.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-3-(5-bromo-2-fluorophenyl)propan-2-amine?
1-(2-bicyclo[2.2.1]heptanyl)-3-(5-bromo-2-fluorophenyl)propan-2-amine has a molecular weight of 326.25 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-3-(5-bromo-2-fluorophenyl)propan-2-amine is sourced from PubChem (CID 115839806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).