3-[(2-chloro-6-fluorophenyl)methyl]-3-fluoro-8-azabicyclo[3.2.1]octane

C14H16ClF2N — CID 112564497

IUPAC3-[(2-chloro-6-fluorophenyl)methyl]-3-fluoro-8-azabicyclo[3.2.1]octane
SMILESFc1cccc(Cl)c1CC1(F)CC2CCC(C1)N2
InChIInChI=1S/C14H16ClF2N/c15-12-2-1-3-13(16)11(12)8-14(17)6-9-4-5-10(7-14)18-9/h1-3,9-10,18H,4-8H2
InChIKeyHSKNVSVMCCCEMR-UHFFFAOYSA-N
MW271.74 g/mol
LogP3.64
Rot. Bonds2

About 3-[(2-chloro-6-fluorophenyl)methyl]-3-fluoro-8-azabicyclo[3.2.1]octane

3-[(2-chloro-6-fluorophenyl)methyl]-3-fluoro-8-azabicyclo[3.2.1]octane (PubChem CID 112564497) has the molecular formula C14H16ClF2N and a molecular weight of 271.74 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl]-3-fluoro-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methyl]-3-fluoro-8-azabicyclo[3.2.1]octane
PubChem CID112564497
Molecular FormulaC14H16ClF2N
Molecular Weight271.74 g/mol
Exact Mass271.09
IUPAC Name3-[(2-chloro-6-fluorophenyl)methyl]-3-fluoro-8-azabicyclo[3.2.1]octane
SMILESFc1cccc(Cl)c1CC1(F)CC2CCC(C1)N2
InChIInChI=1S/C14H16ClF2N/c15-12-2-1-3-13(16)11(12)8-14(17)6-9-4-5-10(7-14)18-9/h1-3,9-10,18H,4-8H2
InChIKeyHSKNVSVMCCCEMR-UHFFFAOYSA-N
XLogP3.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-[(2-chloro-6-fluorophenyl)methyl]-4-fluorocyclohexan-1-amine
CID 112562293
3-(2,6-difluorophenyl)-3-fluoro-8-azabicyclo[3.2.1]octane
CID 112564653
4-[(2-chloro-6-fluorophenyl)methyl]-4-fluoroazepane
CID 103983949
1-[(2-chloro-6-fluorophenyl)methyl]cyclopropane-1-carboxamide
CID 67421202
4-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-ol
CID 62786575
2-[(2-chloro-6-fluorophenyl)methyl]-2-ethylpyrrolidine
CID 66468283
1-[(2-chloro-6-fluorophenyl)methyl]-4-propan-2-ylcyclohexan-1-ol
CID 55188464
[1-[(2-chloro-6-fluorophenyl)methyl]cyclobutyl]methanol
CID 66024328
3-fluoro-3-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octane
CID 112564732
[1-[(2-chloro-6-fluorophenyl)methyl]cyclopentyl]methanol
CID 66026117
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 119682892
2-(2-bromoethyl)-1-chloro-3-fluorobenzene
CID 53403497

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-3-fluoro-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-3-fluoro-8-azabicyclo[3.2.1]octane (CID 112564497) is 3-[(2-chloro-6-fluorophenyl)methyl]-3-fluoro-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methyl]-3-fluoro-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl]-3-fluoro-8-azabicyclo[3.2.1]octane is Fc1cccc(Cl)c1CC1(F)CC2CCC(C1)N2.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methyl]-3-fluoro-8-azabicyclo[3.2.1]octane?
The InChIKey is HSKNVSVMCCCEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF2N/c15-12-2-1-3-13(16)11(12)8-14(17)6-9-4-5-10(7-14)18-9/h1-3,9-10,18H,4-8H2.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methyl]-3-fluoro-8-azabicyclo[3.2.1]octane?
3-[(2-chloro-6-fluorophenyl)methyl]-3-fluoro-8-azabicyclo[3.2.1]octane has a molecular weight of 271.74 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methyl]-3-fluoro-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 112564497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).