1-(4-chloro-3-fluorophenyl)-N-(2-methylpropoxy)methanamine

C11H15ClFNO — CID 82712598

IUPAC1-(4-chloro-3-fluorophenyl)-N-(2-methylpropoxy)methanamine
SMILESCC(C)CONCc1ccc(Cl)c(F)c1
InChIInChI=1S/C11H15ClFNO/c1-8(2)7-15-14-6-9-3-4-10(12)11(13)5-9/h3-5,8,14H,6-7H2,1-2H3
InChIKeyMOWCTACAFPWQAC-UHFFFAOYSA-N
MW231.70 g/mol
LogP3.16
Rot. Bonds5

About 1-(4-chloro-3-fluorophenyl)-N-(2-methylpropoxy)methanamine

1-(4-chloro-3-fluorophenyl)-N-(2-methylpropoxy)methanamine (PubChem CID 82712598) has the molecular formula C11H15ClFNO and a molecular weight of 231.70 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-N-(2-methylpropoxy)methanamine.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-N-(2-methylpropoxy)methanamine
PubChem CID82712598
Molecular FormulaC11H15ClFNO
Molecular Weight231.70 g/mol
Exact Mass231.08
IUPAC Name1-(4-chloro-3-fluorophenyl)-N-(2-methylpropoxy)methanamine
SMILESCC(C)CONCc1ccc(Cl)c(F)c1
InChIInChI=1S/C11H15ClFNO/c1-8(2)7-15-14-6-9-3-4-10(12)11(13)5-9/h3-5,8,14H,6-7H2,1-2H3
InChIKeyMOWCTACAFPWQAC-UHFFFAOYSA-N
XLogP3.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.70
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-N-(2-methylpropoxy)methanamine?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-N-(2-methylpropoxy)methanamine (CID 82712598) is 1-(4-chloro-3-fluorophenyl)-N-(2-methylpropoxy)methanamine.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-N-(2-methylpropoxy)methanamine?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-N-(2-methylpropoxy)methanamine is CC(C)CONCc1ccc(Cl)c(F)c1.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-N-(2-methylpropoxy)methanamine?
The InChIKey is MOWCTACAFPWQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClFNO/c1-8(2)7-15-14-6-9-3-4-10(12)11(13)5-9/h3-5,8,14H,6-7H2,1-2H3.
What are the key properties of 1-(4-chloro-3-fluorophenyl)-N-(2-methylpropoxy)methanamine?
1-(4-chloro-3-fluorophenyl)-N-(2-methylpropoxy)methanamine has a molecular weight of 231.70 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-N-(2-methylpropoxy)methanamine is sourced from PubChem (CID 82712598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).