2-(bromomethyl)-2-[(5-chloro-2-methoxyphenyl)methyl]bicyclo[2.2.1]heptane

C16H20BrClO — CID 66047756

IUPAC2-(bromomethyl)-2-[(5-chloro-2-methoxyphenyl)methyl]bicyclo[2.2.1]heptane
SMILESCOc1ccc(Cl)cc1CC1(CBr)CC2CCC1C2
InChIInChI=1S/C16H20BrClO/c1-19-15-5-4-14(18)7-12(15)9-16(10-17)8-11-2-3-13(16)6-11/h4-5,7,11,13H,2-3,6,8-10H2,1H3
InChIKeyACFZPJIUGSBNTR-UHFFFAOYSA-N
MW343.69 g/mol
LogP5.09
Rot. Bonds4

About 2-(bromomethyl)-2-[(5-chloro-2-methoxyphenyl)methyl]bicyclo[2.2.1]heptane

2-(bromomethyl)-2-[(5-chloro-2-methoxyphenyl)methyl]bicyclo[2.2.1]heptane (PubChem CID 66047756) has the molecular formula C16H20BrClO and a molecular weight of 343.69 g/mol. Its IUPAC name is 2-(bromomethyl)-2-[(5-chloro-2-methoxyphenyl)methyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-(bromomethyl)-2-[(5-chloro-2-methoxyphenyl)methyl]bicyclo[2.2.1]heptane
PubChem CID66047756
Molecular FormulaC16H20BrClO
Molecular Weight343.69 g/mol
Exact Mass342.04
IUPAC Name2-(bromomethyl)-2-[(5-chloro-2-methoxyphenyl)methyl]bicyclo[2.2.1]heptane
SMILESCOc1ccc(Cl)cc1CC1(CBr)CC2CCC1C2
InChIInChI=1S/C16H20BrClO/c1-19-15-5-4-14(18)7-12(15)9-16(10-17)8-11-2-3-13(16)6-11/h4-5,7,11,13H,2-3,6,8-10H2,1H3
InChIKeyACFZPJIUGSBNTR-UHFFFAOYSA-N
XLogP5.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.69
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(bromomethyl)-2-[(2-methoxy-5-methylphenyl)methyl]bicyclo[2.2.1]heptane
CID 66050817
2-(bromomethyl)-2-[(2,5-difluorophenyl)methyl]bicyclo[2.2.1]heptane
CID 66049494
2-(chloromethyl)-2-[(2,5-dichlorophenyl)methyl]bicyclo[2.2.1]heptane
CID 66035522
1-[(5-chloro-2-methoxyphenyl)methyl]-3-methoxycyclobutan-1-ol
CID 106823676
2-(bromomethyl)-2-[(4-ethylphenyl)methyl]bicyclo[2.2.1]heptane
CID 66049067
1-[(5-chloro-2-methoxyphenyl)methyl]-2,4-dimethylcyclohexan-1-ol
CID 65153588
4-chloro-2-[[1-(chloromethyl)cyclopropyl]methyl]-1-methoxybenzene
CID 66034885
1-[(5-chloro-2-methoxyphenyl)methyl]-2-methylcyclopentan-1-ol
CID 65154299
4-[(5-chloro-2-methoxyphenyl)methyl]-2-ethyloxan-4-ol
CID 65148883
[(1S)-1-(1-adamantyl)ethyl]-[(5-chloro-2-methoxyphenyl)methyl]azanium
CID 8621699
2-[(3-bromo-4-methoxyphenyl)methyl]bicyclo[2.2.1]heptan-2-amine
CID 65019830
4-chloro-2-[(5-chloro-2-methoxyphenyl)methyl]-1-methoxybenzene
CID 626547

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-2-[(5-chloro-2-methoxyphenyl)methyl]bicyclo[2.2.1]heptane?
The IUPAC name of 2-(bromomethyl)-2-[(5-chloro-2-methoxyphenyl)methyl]bicyclo[2.2.1]heptane (CID 66047756) is 2-(bromomethyl)-2-[(5-chloro-2-methoxyphenyl)methyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-(bromomethyl)-2-[(5-chloro-2-methoxyphenyl)methyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 2-(bromomethyl)-2-[(5-chloro-2-methoxyphenyl)methyl]bicyclo[2.2.1]heptane is COc1ccc(Cl)cc1CC1(CBr)CC2CCC1C2.
What is the InChIKey of 2-(bromomethyl)-2-[(5-chloro-2-methoxyphenyl)methyl]bicyclo[2.2.1]heptane?
The InChIKey is ACFZPJIUGSBNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrClO/c1-19-15-5-4-14(18)7-12(15)9-16(10-17)8-11-2-3-13(16)6-11/h4-5,7,11,13H,2-3,6,8-10H2,1H3.
What are the key properties of 2-(bromomethyl)-2-[(5-chloro-2-methoxyphenyl)methyl]bicyclo[2.2.1]heptane?
2-(bromomethyl)-2-[(5-chloro-2-methoxyphenyl)methyl]bicyclo[2.2.1]heptane has a molecular weight of 343.69 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-2-[(5-chloro-2-methoxyphenyl)methyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 66047756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).