7-[(2-bromo-3-fluoro-6-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane

C14H17BrFNO — CID 146989054

IUPAC7-[(2-bromo-3-fluoro-6-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane
SMILESCOc1ccc(F)c(Br)c1CN1C2CCC1CC2
InChIInChI=1S/C14H17BrFNO/c1-18-13-7-6-12(16)14(15)11(13)8-17-9-2-3-10(17)5-4-9/h6-7,9-10H,2-5,8H2,1H3
InChIKeyAPVICCOTGYJBGK-UHFFFAOYSA-N
MW314.20 g/mol
LogP3.72
Rot. Bonds3

About 7-[(2-bromo-3-fluoro-6-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane

7-[(2-bromo-3-fluoro-6-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane (PubChem CID 146989054) has the molecular formula C14H17BrFNO and a molecular weight of 314.20 g/mol. Its IUPAC name is 7-[(2-bromo-3-fluoro-6-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name7-[(2-bromo-3-fluoro-6-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane
PubChem CID146989054
Molecular FormulaC14H17BrFNO
Molecular Weight314.20 g/mol
Exact Mass313.05
IUPAC Name7-[(2-bromo-3-fluoro-6-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane
SMILESCOc1ccc(F)c(Br)c1CN1C2CCC1CC2
InChIInChI=1S/C14H17BrFNO/c1-18-13-7-6-12(16)14(15)11(13)8-17-9-2-3-10(17)5-4-9/h6-7,9-10H,2-5,8H2,1H3
InChIKeyAPVICCOTGYJBGK-UHFFFAOYSA-N
XLogP3.72
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-bromo-3-fluoro-6-methoxyphenyl)methyl]-3-methylpiperidine
CID 168511341
1-(2-bromo-3-fluoro-6-methoxyphenyl)propan-2-amine
CID 83902067
8-[(3-fluoro-4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-amine
CID 55148889
(2-bromo-6-fluoro-3-methoxyphenyl)methanol
CID 83383602
(3aR,6aR)-5-[(2,3-difluoro-6-methoxyphenyl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
CID 133125629
2-bromo-4-cyclopropyl-1,3-difluoro-5-methoxybenzene
CID 174593869
(NE)-N-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-3,6-difluorophenyl]methylidene]hydroxylamine
CID 153295798
(4R)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-N,N-dimethylazepan-4-amine
CID 99952673
N-[(2-bromo-6-fluoro-3-methoxyphenyl)methyl]-N-methylhydroxylamine
CID 84807297
(NE)-N-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluoro-3-methylphenyl]methylidene]hydroxylamine
CID 172985533
3-bromo-8-[(2-methoxy-5-methylphenyl)methyl]-8-azabicyclo[3.2.1]octane
CID 80668841
2-bromo-3-ethyl-1,4-dimethoxybenzene
CID 84704847

Frequently Asked Questions

What is the IUPAC name of 7-[(2-bromo-3-fluoro-6-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane?
The IUPAC name of 7-[(2-bromo-3-fluoro-6-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane (CID 146989054) is 7-[(2-bromo-3-fluoro-6-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 7-[(2-bromo-3-fluoro-6-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane?
The canonical SMILES for 7-[(2-bromo-3-fluoro-6-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane is COc1ccc(F)c(Br)c1CN1C2CCC1CC2.
What is the InChIKey of 7-[(2-bromo-3-fluoro-6-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane?
The InChIKey is APVICCOTGYJBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO/c1-18-13-7-6-12(16)14(15)11(13)8-17-9-2-3-10(17)5-4-9/h6-7,9-10H,2-5,8H2,1H3.
What are the key properties of 7-[(2-bromo-3-fluoro-6-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane?
7-[(2-bromo-3-fluoro-6-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane has a molecular weight of 314.20 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-bromo-3-fluoro-6-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 146989054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).