N-[2-(3-chloro-2-fluorophenyl)ethyl]propan-1-amine

C11H15ClFN — CID 114489035

IUPACN-[2-(3-chloro-2-fluorophenyl)ethyl]propan-1-amine
SMILESCCCNCCc1cccc(Cl)c1F
InChIInChI=1S/C11H15ClFN/c1-2-7-14-8-6-9-4-3-5-10(12)11(9)13/h3-5,14H,2,6-8H2,1H3
InChIKeyWTQJKBYONYRQRX-UHFFFAOYSA-N
MW215.70 g/mol
LogP3.02
Rot. Bonds5

About N-[2-(3-chloro-2-fluorophenyl)ethyl]propan-1-amine

N-[2-(3-chloro-2-fluorophenyl)ethyl]propan-1-amine (PubChem CID 114489035) has the molecular formula C11H15ClFN and a molecular weight of 215.70 g/mol. Its IUPAC name is N-[2-(3-chloro-2-fluorophenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3-chloro-2-fluorophenyl)ethyl]propan-1-amine
PubChem CID114489035
Molecular FormulaC11H15ClFN
Molecular Weight215.70 g/mol
Exact Mass215.09
IUPAC NameN-[2-(3-chloro-2-fluorophenyl)ethyl]propan-1-amine
SMILESCCCNCCc1cccc(Cl)c1F
InChIInChI=1S/C11H15ClFN/c1-2-7-14-8-6-9-4-3-5-10(12)11(9)13/h3-5,14H,2,6-8H2,1H3
InChIKeyWTQJKBYONYRQRX-UHFFFAOYSA-N
XLogP3.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.70
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-[2-(3-chloro-2-fluorophenyl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(3-chloro-2-fluorophenyl)ethyl]propan-1-amine (CID 114489035) is N-[2-(3-chloro-2-fluorophenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(3-chloro-2-fluorophenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(3-chloro-2-fluorophenyl)ethyl]propan-1-amine is CCCNCCc1cccc(Cl)c1F.
What is the InChIKey of N-[2-(3-chloro-2-fluorophenyl)ethyl]propan-1-amine?
The InChIKey is WTQJKBYONYRQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClFN/c1-2-7-14-8-6-9-4-3-5-10(12)11(9)13/h3-5,14H,2,6-8H2,1H3.
What are the key properties of N-[2-(3-chloro-2-fluorophenyl)ethyl]propan-1-amine?
N-[2-(3-chloro-2-fluorophenyl)ethyl]propan-1-amine has a molecular weight of 215.70 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-2-fluorophenyl)ethyl]propan-1-amine is sourced from PubChem (CID 114489035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).