2-[1-bromo-3-(3-fluorophenyl)propan-2-yl]bicyclo[2.2.1]heptane

C16H20BrF — CID 114246964

IUPAC2-[1-bromo-3-(3-fluorophenyl)propan-2-yl]bicyclo[2.2.1]heptane
SMILESFc1cccc(CC(CBr)C2CC3CCC2C3)c1
InChIInChI=1S/C16H20BrF/c17-10-14(7-11-2-1-3-15(18)8-11)16-9-12-4-5-13(16)6-12/h1-3,8,12-14,16H,4-7,9-10H2
InChIKeyAJBUIGNYVBQBHZ-UHFFFAOYSA-N
MW311.24 g/mol
LogP4.82
Rot. Bonds4

About 2-[1-bromo-3-(3-fluorophenyl)propan-2-yl]bicyclo[2.2.1]heptane

2-[1-bromo-3-(3-fluorophenyl)propan-2-yl]bicyclo[2.2.1]heptane (PubChem CID 114246964) has the molecular formula C16H20BrF and a molecular weight of 311.24 g/mol. Its IUPAC name is 2-[1-bromo-3-(3-fluorophenyl)propan-2-yl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[1-bromo-3-(3-fluorophenyl)propan-2-yl]bicyclo[2.2.1]heptane
PubChem CID114246964
Molecular FormulaC16H20BrF
Molecular Weight311.24 g/mol
Exact Mass310.07
IUPAC Name2-[1-bromo-3-(3-fluorophenyl)propan-2-yl]bicyclo[2.2.1]heptane
SMILESFc1cccc(CC(CBr)C2CC3CCC2C3)c1
InChIInChI=1S/C16H20BrF/c17-10-14(7-11-2-1-3-15(18)8-11)16-9-12-4-5-13(16)6-12/h1-3,8,12-14,16H,4-7,9-10H2
InChIKeyAJBUIGNYVBQBHZ-UHFFFAOYSA-N
XLogP4.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.24
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[(3-fluorophenyl)methyl]ethanamine
CID 98074301
2-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]bicyclo[2.2.1]heptane
CID 114246950
2-(2-bicyclo[2.2.1]heptanylmethyl)-3-(3-fluorophenyl)propanoic acid
CID 79558031
1-(2-bicyclo[2.2.1]heptanyl)-2-(3-fluorophenyl)ethanone
CID 61365935
N-[2-(3-fluorophenyl)ethyl]bicyclo[2.2.1]heptan-2-amine
CID 61309344
1-(2-benzyl-3-bromopropyl)-3-fluorobenzene
CID 66047635
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-(3-fluorophenyl)propan-1-amine
CID 114871004
1-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloro-5-fluorophenyl)ethanol
CID 102618237
[1-(2-bicyclo[2.2.1]heptanyl)-2-(3,5-difluorophenyl)ethyl]hydrazine
CID 105413002
1-(2,2-dibromoethyl)-3-fluorobenzene
CID 89414969
1-(2-chloro-2-cyclopropylethyl)-3-fluorobenzene
CID 63015907
1-(2-bicyclo[2.2.1]heptanyl)-2-(2-fluorophenyl)ethanol
CID 63017529

Frequently Asked Questions

What is the IUPAC name of 2-[1-bromo-3-(3-fluorophenyl)propan-2-yl]bicyclo[2.2.1]heptane?
The IUPAC name of 2-[1-bromo-3-(3-fluorophenyl)propan-2-yl]bicyclo[2.2.1]heptane (CID 114246964) is 2-[1-bromo-3-(3-fluorophenyl)propan-2-yl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[1-bromo-3-(3-fluorophenyl)propan-2-yl]bicyclo[2.2.1]heptane?
The canonical SMILES for 2-[1-bromo-3-(3-fluorophenyl)propan-2-yl]bicyclo[2.2.1]heptane is Fc1cccc(CC(CBr)C2CC3CCC2C3)c1.
What is the InChIKey of 2-[1-bromo-3-(3-fluorophenyl)propan-2-yl]bicyclo[2.2.1]heptane?
The InChIKey is AJBUIGNYVBQBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrF/c17-10-14(7-11-2-1-3-15(18)8-11)16-9-12-4-5-13(16)6-12/h1-3,8,12-14,16H,4-7,9-10H2.
What are the key properties of 2-[1-bromo-3-(3-fluorophenyl)propan-2-yl]bicyclo[2.2.1]heptane?
2-[1-bromo-3-(3-fluorophenyl)propan-2-yl]bicyclo[2.2.1]heptane has a molecular weight of 311.24 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-bromo-3-(3-fluorophenyl)propan-2-yl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 114246964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).