N-[[3-[(3-chloro-4-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methoxyethanamine

C16H23ClFNO2 — CID 103041209

IUPACN-[[3-[(3-chloro-4-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1(Cc2ccc(F)c(Cl)c2)CCOC1C
InChIInChI=1S/C16H23ClFNO2/c1-12-16(5-7-21-12,11-19-6-8-20-2)10-13-3-4-15(18)14(17)9-13/h3-4,9,12,19H,5-8,10-11H2,1-2H3
InChIKeyBDXAFEWKDOEFEC-UHFFFAOYSA-N
MW315.82 g/mol
LogP3.05
Rot. Bonds7

About N-[[3-[(3-chloro-4-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methoxyethanamine

N-[[3-[(3-chloro-4-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methoxyethanamine (PubChem CID 103041209) has the molecular formula C16H23ClFNO2 and a molecular weight of 315.82 g/mol. Its IUPAC name is N-[[3-[(3-chloro-4-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[3-[(3-chloro-4-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methoxyethanamine
PubChem CID103041209
Molecular FormulaC16H23ClFNO2
Molecular Weight315.82 g/mol
Exact Mass315.14
IUPAC NameN-[[3-[(3-chloro-4-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1(Cc2ccc(F)c(Cl)c2)CCOC1C
InChIInChI=1S/C16H23ClFNO2/c1-12-16(5-7-21-12,11-19-6-8-20-2)10-13-3-4-15(18)14(17)9-13/h3-4,9,12,19H,5-8,10-11H2,1-2H3
InChIKeyBDXAFEWKDOEFEC-UHFFFAOYSA-N
XLogP3.05
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-2-fluorophenyl)-N-ethyl-4-methoxy-4-methylpentan-2-amine
CID 103029548
1-(3-chloro-2-fluorophenyl)-4-methoxy-4-methyl-N-propylpentan-2-amine
CID 103029549
1-(3-chloro-2-fluorophenyl)-N-ethyl-5-methoxy-5-methylhexan-2-amine
CID 103036014
1-(3-chloro-2-fluorophenyl)-5-methoxy-5-methyl-N-propylhexan-2-amine
CID 103036015
[3-[(3-Chloro-4-fluorophenyl)methyl]oxolan-3-yl]methanamine
CID 103041031
3-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethylpropan-1-amine
CID 103041037
N-[[1-[(3-chloro-4-fluorophenyl)methyl]cyclohexyl]methyl]-2-methoxyethanamine
CID 103041050
N-[[1-[(3-chloro-4-fluorophenyl)methyl]cyclopentyl]methyl]-2-methoxyethanamine
CID 103041056
2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylpentan-1-amine
CID 103041064
2-[(3-chloro-4-fluorophenyl)methyl]-2-ethyl-N-(2-methoxyethyl)butan-1-amine
CID 103041076
2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine
CID 103041084
2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-4-methylpentan-1-amine
CID 103041085

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3-chloro-4-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[3-[(3-chloro-4-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methoxyethanamine (CID 103041209) is N-[[3-[(3-chloro-4-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[3-[(3-chloro-4-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[3-[(3-chloro-4-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methoxyethanamine is COCCNCC1(Cc2ccc(F)c(Cl)c2)CCOC1C.
What is the InChIKey of N-[[3-[(3-chloro-4-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methoxyethanamine?
The InChIKey is BDXAFEWKDOEFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClFNO2/c1-12-16(5-7-21-12,11-19-6-8-20-2)10-13-3-4-15(18)14(17)9-13/h3-4,9,12,19H,5-8,10-11H2,1-2H3.
What are the key properties of N-[[3-[(3-chloro-4-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methoxyethanamine?
N-[[3-[(3-chloro-4-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methoxyethanamine has a molecular weight of 315.82 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3-chloro-4-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 103041209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).