N-[(2-chloro-4-fluorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine

C17H23ClFNO — CID 79909226

IUPACN-[(2-chloro-4-fluorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine
SMILESCCNC(c1ccc(F)cc1Cl)C1CCOC2(CCC2)C1
InChIInChI=1S/C17H23ClFNO/c1-2-20-16(14-5-4-13(19)10-15(14)18)12-6-9-21-17(11-12)7-3-8-17/h4-5,10,12,16,20H,2-3,6-9,11H2,1H3
InChIKeyPRFGJBDVQBVJSE-UHFFFAOYSA-N
MW311.83 g/mol
LogP4.48
Rot. Bonds4

About N-[(2-chloro-4-fluorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine

N-[(2-chloro-4-fluorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine (PubChem CID 79909226) has the molecular formula C17H23ClFNO and a molecular weight of 311.83 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine
PubChem CID79909226
Molecular FormulaC17H23ClFNO
Molecular Weight311.83 g/mol
Exact Mass311.15
IUPAC NameN-[(2-chloro-4-fluorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine
SMILESCCNC(c1ccc(F)cc1Cl)C1CCOC2(CCC2)C1
InChIInChI=1S/C17H23ClFNO/c1-2-20-16(14-5-4-13(19)10-15(14)18)12-6-9-21-17(11-12)7-3-8-17/h4-5,10,12,16,20H,2-3,6-9,11H2,1H3
InChIKeyPRFGJBDVQBVJSE-UHFFFAOYSA-N
XLogP4.48
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.83
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(2-chloro-4-fluorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2,5-dichlorothiophen-3-yl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine
CID 107968699
N-[(2-fluoro-3-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine
CID 105010288
1-(2-chloro-4-fluorophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methylmethanamine
CID 79909223
N-[(2-chlorofuran-3-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 106692703
N-[(3-bromo-2-fluorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine
CID 107953361
N-[(2-chlorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 79908708
1-(2,4-dichlorophenyl)-N-methyl-1-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 105016815
N-[(3-chloro-4-pyridinyl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]propan-1-amine
CID 105166315
[(4-fluoro-2-methylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methyl]hydrazine
CID 105256747
1-(4-bromo-2-chlorophenyl)-N-methyl-1-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 105016652
N-[(2,6-dimethyl-4-pyridinyl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine
CID 107503959
1-(2-chlorophenyl)-N-methyl-1-(1-oxaspiro[5.5]undecan-4-yl)methanamine
CID 79908703

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine (CID 79909226) is N-[(2-chloro-4-fluorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine is CCNC(c1ccc(F)cc1Cl)C1CCOC2(CCC2)C1.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine?
The InChIKey is PRFGJBDVQBVJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFNO/c1-2-20-16(14-5-4-13(19)10-15(14)18)12-6-9-21-17(11-12)7-3-8-17/h4-5,10,12,16,20H,2-3,6-9,11H2,1H3.
What are the key properties of N-[(2-chloro-4-fluorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine?
N-[(2-chloro-4-fluorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine has a molecular weight of 311.83 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine is sourced from PubChem (CID 79909226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).