(1S)-1-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)ethanamine

C11H15ClFNO — CID 28603074

IUPAC(1S)-1-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)ethanamine
SMILESCOCCN[C@@H](C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H15ClFNO/c1-8(14-5-6-15-2)9-3-4-11(13)10(12)7-9/h3-4,7-8,14H,5-6H2,1-2H3/t8-/m0/s1
InChIKeyVQWVZPPZRQHLNS-QMMMGPOBSA-N
MW231.70 g/mol
LogP2.78
Rot. Bonds5

About (1S)-1-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)ethanamine

(1S)-1-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)ethanamine (PubChem CID 28603074) has the molecular formula C11H15ClFNO and a molecular weight of 231.70 g/mol. Its IUPAC name is (1S)-1-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)ethanamine
PubChem CID28603074
Molecular FormulaC11H15ClFNO
Molecular Weight231.70 g/mol
Exact Mass231.08
IUPAC Name(1S)-1-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)ethanamine
SMILESCOCCN[C@@H](C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H15ClFNO/c1-8(14-5-6-15-2)9-3-4-11(13)10(12)7-9/h3-4,7-8,14H,5-6H2,1-2H3/t8-/m0/s1
InChIKeyVQWVZPPZRQHLNS-QMMMGPOBSA-N
XLogP2.78
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 ≤ 52.78
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 (1S)-1-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)ethanamine?
The IUPAC name of (1S)-1-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)ethanamine (CID 28603074) is (1S)-1-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)ethanamine.
What is the SMILES notation for (1S)-1-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)ethanamine?
The canonical SMILES for (1S)-1-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)ethanamine is COCCN[C@@H](C)c1ccc(F)c(Cl)c1.
What is the InChIKey of (1S)-1-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)ethanamine?
The InChIKey is VQWVZPPZRQHLNS-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15ClFNO/c1-8(14-5-6-15-2)9-3-4-11(13)10(12)7-9/h3-4,7-8,14H,5-6H2,1-2H3/t8-/m0/s1.
What are the key properties of (1S)-1-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)ethanamine?
(1S)-1-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)ethanamine has a molecular weight of 231.70 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)ethanamine is sourced from PubChem (CID 28603074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).