N-[[5-(2-chloro-6-fluorophenyl)spiro[2.3]hexan-5-yl]methyl]-2-methoxyethanamine

C16H21ClFNO — CID 65008181

IUPACN-[[5-(2-chloro-6-fluorophenyl)spiro[2.3]hexan-5-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1(c2c(F)cccc2Cl)CC2(CC2)C1
InChIInChI=1S/C16H21ClFNO/c1-20-8-7-19-11-16(9-15(10-16)5-6-15)14-12(17)3-2-4-13(14)18/h2-4,19H,5-11H2,1H3
InChIKeyDBTWMDDAIBCPIE-UHFFFAOYSA-N
MW297.80 g/mol
LogP3.53
Rot. Bonds6

About N-[[5-(2-chloro-6-fluorophenyl)spiro[2.3]hexan-5-yl]methyl]-2-methoxyethanamine

N-[[5-(2-chloro-6-fluorophenyl)spiro[2.3]hexan-5-yl]methyl]-2-methoxyethanamine (PubChem CID 65008181) has the molecular formula C16H21ClFNO and a molecular weight of 297.80 g/mol. Its IUPAC name is N-[[5-(2-chloro-6-fluorophenyl)spiro[2.3]hexan-5-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[5-(2-chloro-6-fluorophenyl)spiro[2.3]hexan-5-yl]methyl]-2-methoxyethanamine
PubChem CID65008181
Molecular FormulaC16H21ClFNO
Molecular Weight297.80 g/mol
Exact Mass297.13
IUPAC NameN-[[5-(2-chloro-6-fluorophenyl)spiro[2.3]hexan-5-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1(c2c(F)cccc2Cl)CC2(CC2)C1
InChIInChI=1S/C16H21ClFNO/c1-20-8-7-19-11-16(9-15(10-16)5-6-15)14-12(17)3-2-4-13(14)18/h2-4,19H,5-11H2,1H3
InChIKeyDBTWMDDAIBCPIE-UHFFFAOYSA-N
XLogP3.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.80
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(2-chloro-6-fluorophenyl)spiro[2.3]hexan-5-yl]methyl]propan-1-amine
CID 65008933
N-[[5-(3-fluorophenyl)spiro[2.3]hexan-5-yl]methyl]-2-methoxyethanamine
CID 65008662
N-[[5-(2,6-dichlorophenyl)spiro[2.3]hexan-5-yl]methyl]propan-1-amine
CID 65008495
N-[[2-(2-chloro-4-fluorophenyl)spiro[3.3]heptan-2-yl]methyl]-2-methoxyethanamine
CID 65009132
N-[[1-(2-chloro-6-fluorophenyl)-3,3-diethylcyclobutyl]methyl]ethanamine
CID 65004069
N-[[1-(3-chloro-2-fluorophenyl)-3-methylcyclobutyl]methyl]-2-methoxyethanamine
CID 82805738
2-methoxy-N-[[5-(4-methylphenyl)spiro[2.3]hexan-5-yl]methyl]ethanamine
CID 65008191
N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methoxyethanamine
CID 62596223
1-(2-chloro-6-fluorophenyl)-2-(2-methoxyethylamino)ethanol
CID 62774538
N-[[3-[(2-chloro-6-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methoxyethanamine
CID 114535272
N-[[1-(2-chloro-6-fluorophenyl)-3-ethylcyclobutyl]methyl]propan-1-amine
CID 64998005
N-[[4-[(2,6-difluorophenyl)methyl]oxan-4-yl]methyl]-2-methoxyethanamine
CID 114933662

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-chloro-6-fluorophenyl)spiro[2.3]hexan-5-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[5-(2-chloro-6-fluorophenyl)spiro[2.3]hexan-5-yl]methyl]-2-methoxyethanamine (CID 65008181) is N-[[5-(2-chloro-6-fluorophenyl)spiro[2.3]hexan-5-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[5-(2-chloro-6-fluorophenyl)spiro[2.3]hexan-5-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[5-(2-chloro-6-fluorophenyl)spiro[2.3]hexan-5-yl]methyl]-2-methoxyethanamine is COCCNCC1(c2c(F)cccc2Cl)CC2(CC2)C1.
What is the InChIKey of N-[[5-(2-chloro-6-fluorophenyl)spiro[2.3]hexan-5-yl]methyl]-2-methoxyethanamine?
The InChIKey is DBTWMDDAIBCPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFNO/c1-20-8-7-19-11-16(9-15(10-16)5-6-15)14-12(17)3-2-4-13(14)18/h2-4,19H,5-11H2,1H3.
What are the key properties of N-[[5-(2-chloro-6-fluorophenyl)spiro[2.3]hexan-5-yl]methyl]-2-methoxyethanamine?
N-[[5-(2-chloro-6-fluorophenyl)spiro[2.3]hexan-5-yl]methyl]-2-methoxyethanamine has a molecular weight of 297.80 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-chloro-6-fluorophenyl)spiro[2.3]hexan-5-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 65008181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).