N-[[1-[(2-chloro-6-fluorophenyl)methyl]cyclohexyl]methyl]-2-methoxyethanamine

C17H25ClFNO — CID 63508186

IUPACN-[[1-[(2-chloro-6-fluorophenyl)methyl]cyclohexyl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1(Cc2c(F)cccc2Cl)CCCCC1
InChIInChI=1S/C17H25ClFNO/c1-21-11-10-20-13-17(8-3-2-4-9-17)12-14-15(18)6-5-7-16(14)19/h5-7,20H,2-4,8-13H2,1H3
InChIKeyPPAAOZDPWLCWMH-UHFFFAOYSA-N
MW313.84 g/mol
LogP4.21
Rot. Bonds7

About N-[[1-[(2-chloro-6-fluorophenyl)methyl]cyclohexyl]methyl]-2-methoxyethanamine

N-[[1-[(2-chloro-6-fluorophenyl)methyl]cyclohexyl]methyl]-2-methoxyethanamine (PubChem CID 63508186) has the molecular formula C17H25ClFNO and a molecular weight of 313.84 g/mol. Its IUPAC name is N-[[1-[(2-chloro-6-fluorophenyl)methyl]cyclohexyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-[(2-chloro-6-fluorophenyl)methyl]cyclohexyl]methyl]-2-methoxyethanamine
PubChem CID63508186
Molecular FormulaC17H25ClFNO
Molecular Weight313.84 g/mol
Exact Mass313.16
IUPAC NameN-[[1-[(2-chloro-6-fluorophenyl)methyl]cyclohexyl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1(Cc2c(F)cccc2Cl)CCCCC1
InChIInChI=1S/C17H25ClFNO/c1-21-11-10-20-13-17(8-3-2-4-9-17)12-14-15(18)6-5-7-16(14)19/h5-7,20H,2-4,8-13H2,1H3
InChIKeyPPAAOZDPWLCWMH-UHFFFAOYSA-N
XLogP4.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.84
LogP ≤ 54.21
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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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chloro-6-fluorophenyl)methyl]cyclohexyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-[(2-chloro-6-fluorophenyl)methyl]cyclohexyl]methyl]-2-methoxyethanamine (CID 63508186) is N-[[1-[(2-chloro-6-fluorophenyl)methyl]cyclohexyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-[(2-chloro-6-fluorophenyl)methyl]cyclohexyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-[(2-chloro-6-fluorophenyl)methyl]cyclohexyl]methyl]-2-methoxyethanamine is COCCNCC1(Cc2c(F)cccc2Cl)CCCCC1.
What is the InChIKey of N-[[1-[(2-chloro-6-fluorophenyl)methyl]cyclohexyl]methyl]-2-methoxyethanamine?
The InChIKey is PPAAOZDPWLCWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClFNO/c1-21-11-10-20-13-17(8-3-2-4-9-17)12-14-15(18)6-5-7-16(14)19/h5-7,20H,2-4,8-13H2,1H3.
What are the key properties of N-[[1-[(2-chloro-6-fluorophenyl)methyl]cyclohexyl]methyl]-2-methoxyethanamine?
N-[[1-[(2-chloro-6-fluorophenyl)methyl]cyclohexyl]methyl]-2-methoxyethanamine has a molecular weight of 313.84 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-chloro-6-fluorophenyl)methyl]cyclohexyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 63508186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).