N-[[2-(2-chloro-4-fluorophenyl)spiro[3.3]heptan-2-yl]methyl]-2-methoxyethanamine

C17H23ClFNO — CID 65009132

IUPACN-[[2-(2-chloro-4-fluorophenyl)spiro[3.3]heptan-2-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1(c2ccc(F)cc2Cl)CC2(CCC2)C1
InChIInChI=1S/C17H23ClFNO/c1-21-8-7-20-12-17(10-16(11-17)5-2-6-16)14-4-3-13(19)9-15(14)18/h3-4,9,20H,2,5-8,10-12H2,1H3
InChIKeyXVMJVUNGRYBBPZ-UHFFFAOYSA-N
MW311.83 g/mol
LogP3.92
Rot. Bonds6

About N-[[2-(2-chloro-4-fluorophenyl)spiro[3.3]heptan-2-yl]methyl]-2-methoxyethanamine

N-[[2-(2-chloro-4-fluorophenyl)spiro[3.3]heptan-2-yl]methyl]-2-methoxyethanamine (PubChem CID 65009132) has the molecular formula C17H23ClFNO and a molecular weight of 311.83 g/mol. Its IUPAC name is N-[[2-(2-chloro-4-fluorophenyl)spiro[3.3]heptan-2-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[2-(2-chloro-4-fluorophenyl)spiro[3.3]heptan-2-yl]methyl]-2-methoxyethanamine
PubChem CID65009132
Molecular FormulaC17H23ClFNO
Molecular Weight311.83 g/mol
Exact Mass311.15
IUPAC NameN-[[2-(2-chloro-4-fluorophenyl)spiro[3.3]heptan-2-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1(c2ccc(F)cc2Cl)CC2(CCC2)C1
InChIInChI=1S/C17H23ClFNO/c1-21-8-7-20-12-17(10-16(11-17)5-2-6-16)14-4-3-13(19)9-15(14)18/h3-4,9,20H,2,5-8,10-12H2,1H3
InChIKeyXVMJVUNGRYBBPZ-UHFFFAOYSA-N
XLogP3.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.83
LogP ≤ 53.92
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-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]-2-methoxyethanamine
CID 63036176
N-[[1-(2-chloro-4-fluorophenyl)-3-ethylcyclobutyl]methyl]-2-methoxyethanamine
CID 64999342
N-[[1-(2,4-dichlorophenyl)cyclopentyl]methyl]-2-methoxyethanamine
CID 62595688
N-[[5-(3-fluorophenyl)spiro[2.3]hexan-5-yl]methyl]-2-methoxyethanamine
CID 65008662
N-[[5-(2-chloro-6-fluorophenyl)spiro[2.3]hexan-5-yl]methyl]-2-methoxyethanamine
CID 65008181
N-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]propan-1-amine
CID 63037575
N-[[1-(3-fluorophenyl)cycloheptyl]methyl]-2-methoxyethanamine
CID 62596617
N-[[1-(2-chloro-4-fluorophenyl)cyclobutyl]methyl]-2-methylpropan-2-amine
CID 63038452
N-[[1-(3,5-difluorophenyl)cyclopropyl]methyl]-2-methoxyethanamine
CID 62595001
N-[[1-(2,4-dichlorophenyl)-3-ethylcyclobutyl]methyl]-2-methoxyethanamine
CID 64997475
N-[[2-(2-chlorophenyl)spiro[3.3]heptan-2-yl]methyl]propan-1-amine
CID 65009448
[1-(2-chloro-4-fluorophenyl)cyclobutyl]methanol
CID 131026964

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-chloro-4-fluorophenyl)spiro[3.3]heptan-2-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[2-(2-chloro-4-fluorophenyl)spiro[3.3]heptan-2-yl]methyl]-2-methoxyethanamine (CID 65009132) is N-[[2-(2-chloro-4-fluorophenyl)spiro[3.3]heptan-2-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[2-(2-chloro-4-fluorophenyl)spiro[3.3]heptan-2-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[2-(2-chloro-4-fluorophenyl)spiro[3.3]heptan-2-yl]methyl]-2-methoxyethanamine is COCCNCC1(c2ccc(F)cc2Cl)CC2(CCC2)C1.
What is the InChIKey of N-[[2-(2-chloro-4-fluorophenyl)spiro[3.3]heptan-2-yl]methyl]-2-methoxyethanamine?
The InChIKey is XVMJVUNGRYBBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFNO/c1-21-8-7-20-12-17(10-16(11-17)5-2-6-16)14-4-3-13(19)9-15(14)18/h3-4,9,20H,2,5-8,10-12H2,1H3.
What are the key properties of N-[[2-(2-chloro-4-fluorophenyl)spiro[3.3]heptan-2-yl]methyl]-2-methoxyethanamine?
N-[[2-(2-chloro-4-fluorophenyl)spiro[3.3]heptan-2-yl]methyl]-2-methoxyethanamine has a molecular weight of 311.83 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-chloro-4-fluorophenyl)spiro[3.3]heptan-2-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 65009132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).