(3S)-N-[(2-chloro-6-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

C14H18ClFN2 — CID 834291

IUPAC(3S)-N-[(2-chloro-6-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESFc1cccc(Cl)c1CN[C@@H]1CN2CCC1CC2
InChIInChI=1S/C14H18ClFN2/c15-12-2-1-3-13(16)11(12)8-17-14-9-18-6-4-10(14)5-7-18/h1-3,10,14,17H,4-9H2/t14-/m1/s1
InChIKeyFHOOZZXBUVNTSV-CQSZACIVSA-N
MW268.76 g/mol
LogP2.66
Rot. Bonds3

About (3S)-N-[(2-chloro-6-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

(3S)-N-[(2-chloro-6-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 834291) has the molecular formula C14H18ClFN2 and a molecular weight of 268.76 g/mol. Its IUPAC name is (3S)-N-[(2-chloro-6-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name(3S)-N-[(2-chloro-6-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID834291
Molecular FormulaC14H18ClFN2
Molecular Weight268.76 g/mol
Exact Mass268.11
IUPAC Name(3S)-N-[(2-chloro-6-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESFc1cccc(Cl)c1CN[C@@H]1CN2CCC1CC2
InChIInChI=1S/C14H18ClFN2/c15-12-2-1-3-13(16)11(12)8-17-14-9-18-6-4-10(14)5-7-18/h1-3,10,14,17H,4-9H2/t14-/m1/s1
InChIKeyFHOOZZXBUVNTSV-CQSZACIVSA-N
XLogP2.66
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.76
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17158962
N-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropylpiperidin-4-amine
CID 43234137
N-[(2-chloro-6-fluorophenyl)methyl]cycloheptanamine
CID 4720325
N-[(3,4-dichlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17158967
N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 17158933
N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17158951
N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 142748266
N-[(2-bromo-5-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43199346
N-[(2-bromo-4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43199350
N-[(2-chloro-6-fluorophenyl)methyl]-3-methylcyclopentan-1-amine
CID 115652971
N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17158799
N-[(2-chloro-6-fluorophenyl)methyl]-1-cyclohexylmethanamine
CID 43215545

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2-chloro-6-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of (3S)-N-[(2-chloro-6-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 834291) is (3S)-N-[(2-chloro-6-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for (3S)-N-[(2-chloro-6-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for (3S)-N-[(2-chloro-6-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is Fc1cccc(Cl)c1CN[C@@H]1CN2CCC1CC2.
What is the InChIKey of (3S)-N-[(2-chloro-6-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is FHOOZZXBUVNTSV-CQSZACIVSA-N. The full InChI is InChI=1S/C14H18ClFN2/c15-12-2-1-3-13(16)11(12)8-17-14-9-18-6-4-10(14)5-7-18/h1-3,10,14,17H,4-9H2/t14-/m1/s1.
What are the key properties of (3S)-N-[(2-chloro-6-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
(3S)-N-[(2-chloro-6-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 268.76 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2-chloro-6-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 834291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).