N-[(3-chloro-4-fluorophenyl)methyl]-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine

C16H22ClFN2 — CID 81155362

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCCN(Cc1ccc(F)c(Cl)c1)C1CC2CCC(C1)N2
InChIInChI=1S/C16H22ClFN2/c1-2-20(10-11-3-6-16(18)15(17)7-11)14-8-12-4-5-13(9-14)19-12/h3,6-7,12-14,19H,2,4-5,8-10H2,1H3
InChIKeyNAWIBWHMFLYYRC-UHFFFAOYSA-N
MW296.82 g/mol
LogP3.58
Rot. Bonds4

About N-[(3-chloro-4-fluorophenyl)methyl]-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine

N-[(3-chloro-4-fluorophenyl)methyl]-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 81155362) has the molecular formula C16H22ClFN2 and a molecular weight of 296.82 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID81155362
Molecular FormulaC16H22ClFN2
Molecular Weight296.82 g/mol
Exact Mass296.15
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCCN(Cc1ccc(F)c(Cl)c1)C1CC2CCC(C1)N2
InChIInChI=1S/C16H22ClFN2/c1-2-20(10-11-3-6-16(18)15(17)7-11)14-8-12-4-5-13(9-14)19-12/h3,6-7,12-14,19H,2,4-5,8-10H2,1H3
InChIKeyNAWIBWHMFLYYRC-UHFFFAOYSA-N
XLogP3.58
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.82
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2,5-dichlorophenyl)methyl]-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine
CID 65316564
N-benzyl-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine
CID 61231293
N-[1-(3-chloro-4-fluorophenyl)ethyl]-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine
CID 61230545
4-[[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]methyl]-2-methoxyphenol
CID 61233395
N-ethyl-N-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 63208507
N-[(2,4-dichlorophenyl)methyl]-N-propyl-8-azabicyclo[3.2.1]octan-3-amine
CID 61233028
N-[(3,4-dichlorophenyl)methyl]-N-ethylpiperidin-4-amine
CID 54923832
N-[(3,5-difluorophenyl)methyl]-N-propyl-8-azabicyclo[3.2.1]octan-3-amine
CID 105404880
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-chloro-4-fluoro-N-methylbenzamide
CID 82879416
4-N-[(3,4-difluorophenyl)methyl]-4-N-ethylcyclohexane-1,4-diamine
CID 79116008
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine
CID 79770135
N-(azetidin-3-ylmethyl)-N-[(3-chloro-4-fluorophenyl)methyl]cyclohexanamine
CID 142725296

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine (CID 81155362) is N-[(3-chloro-4-fluorophenyl)methyl]-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine is CCN(Cc1ccc(F)c(Cl)c1)C1CC2CCC(C1)N2.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is NAWIBWHMFLYYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClFN2/c1-2-20(10-11-3-6-16(18)15(17)7-11)14-8-12-4-5-13(9-14)19-12/h3,6-7,12-14,19H,2,4-5,8-10H2,1H3.
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine?
N-[(3-chloro-4-fluorophenyl)methyl]-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 296.82 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 81155362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).