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

C15H21ClFNO2 — CID 114867635

IUPACN-[[2-(4-chloro-2-fluorophenyl)oxan-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1CCCOC1c1ccc(Cl)cc1F
InChIInChI=1S/C15H21ClFNO2/c1-19-8-6-18-10-11-3-2-7-20-15(11)13-5-4-12(16)9-14(13)17/h4-5,9,11,15,18H,2-3,6-8,10H2,1H3
InChIKeyPHFMTBCXVZQTSU-UHFFFAOYSA-N
MW301.79 g/mol
LogP3.18
Rot. Bonds6

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

N-[[2-(4-chloro-2-fluorophenyl)oxan-3-yl]methyl]-2-methoxyethanamine (PubChem CID 114867635) has the molecular formula C15H21ClFNO2 and a molecular weight of 301.79 g/mol. Its IUPAC name is N-[[2-(4-chloro-2-fluorophenyl)oxan-3-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[2-(4-chloro-2-fluorophenyl)oxan-3-yl]methyl]-2-methoxyethanamine
PubChem CID114867635
Molecular FormulaC15H21ClFNO2
Molecular Weight301.79 g/mol
Exact Mass301.12
IUPAC NameN-[[2-(4-chloro-2-fluorophenyl)oxan-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1CCCOC1c1ccc(Cl)cc1F
InChIInChI=1S/C15H21ClFNO2/c1-19-8-6-18-10-11-3-2-7-20-15(11)13-5-4-12(16)9-14(13)17/h4-5,9,11,15,18H,2-3,6-8,10H2,1H3
InChIKeyPHFMTBCXVZQTSU-UHFFFAOYSA-N
XLogP3.18
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.79
LogP ≤ 53.18
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

N-[[2-(3-chloro-4-fluorophenyl)oxan-3-yl]methyl]-2-methoxyethanamine
CID 81156218
N-[[2-(2,6-dichlorophenyl)oxan-3-yl]methyl]-2-methoxyethanamine
CID 79365400
N-[[2-(2,3-dimethylphenyl)oxan-3-yl]methyl]-2-methoxyethanamine
CID 79364943
N-[[2-(3,4-dichlorophenyl)oxan-3-yl]methyl]-2-methoxyethanamine
CID 79365759
N-[[2-(3-chloro-2-fluorophenyl)oxolan-3-yl]methyl]-2-methoxyethanamine
CID 114489396
N-[[2-(2,5-dimethylthiophen-3-yl)oxan-3-yl]methyl]-2-methoxyethanamine
CID 79365852
N-[[2-(4-bromo-2-fluorophenyl)oxan-3-yl]methyl]propan-1-amine
CID 79365554
2-methoxy-N-[[2-(5-methylthiophen-2-yl)oxan-3-yl]methyl]ethanamine
CID 79365128
2-methoxy-N-[(2-thiophen-3-yloxan-3-yl)methyl]ethanamine
CID 79365945
2-methoxy-N-[(2-pyridin-3-yloxan-3-yl)methyl]ethanamine
CID 79365670
N-[[2-(4-bromo-3-fluorophenyl)oxolan-3-yl]methyl]-2-methoxyethanamine
CID 81442199
N-[[2-(2-bromophenyl)oxolan-3-yl]methyl]-2-methoxyethanamine
CID 79365257

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-chloro-2-fluorophenyl)oxan-3-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[2-(4-chloro-2-fluorophenyl)oxan-3-yl]methyl]-2-methoxyethanamine (CID 114867635) is N-[[2-(4-chloro-2-fluorophenyl)oxan-3-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[2-(4-chloro-2-fluorophenyl)oxan-3-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[2-(4-chloro-2-fluorophenyl)oxan-3-yl]methyl]-2-methoxyethanamine is COCCNCC1CCCOC1c1ccc(Cl)cc1F.
What is the InChIKey of N-[[2-(4-chloro-2-fluorophenyl)oxan-3-yl]methyl]-2-methoxyethanamine?
The InChIKey is PHFMTBCXVZQTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFNO2/c1-19-8-6-18-10-11-3-2-7-20-15(11)13-5-4-12(16)9-14(13)17/h4-5,9,11,15,18H,2-3,6-8,10H2,1H3.
What are the key properties of N-[[2-(4-chloro-2-fluorophenyl)oxan-3-yl]methyl]-2-methoxyethanamine?
N-[[2-(4-chloro-2-fluorophenyl)oxan-3-yl]methyl]-2-methoxyethanamine has a molecular weight of 301.79 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-chloro-2-fluorophenyl)oxan-3-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 114867635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).