1-[2-(chloromethyl)-4-fluorophenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C16H21ClFN — CID 43628379

IUPAC1-[2-(chloromethyl)-4-fluorophenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESFc1ccc(N2CCCC3CCCCC32)c(CCl)c1
InChIInChI=1S/C16H21ClFN/c17-11-13-10-14(18)7-8-16(13)19-9-3-5-12-4-1-2-6-15(12)19/h7-8,10,12,15H,1-6,9,11H2
InChIKeyPAEDOMMJRKVLDH-UHFFFAOYSA-N
MW281.80 g/mol
LogP4.72
Rot. Bonds2

About 1-[2-(chloromethyl)-4-fluorophenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

1-[2-(chloromethyl)-4-fluorophenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 43628379) has the molecular formula C16H21ClFN and a molecular weight of 281.80 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-4-fluorophenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name1-[2-(chloromethyl)-4-fluorophenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID43628379
Molecular FormulaC16H21ClFN
Molecular Weight281.80 g/mol
Exact Mass281.13
IUPAC Name1-[2-(chloromethyl)-4-fluorophenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESFc1ccc(N2CCCC3CCCCC32)c(CCl)c1
InChIInChI=1S/C16H21ClFN/c17-11-13-10-14(18)7-8-16(13)19-9-3-5-12-4-1-2-6-15(12)19/h7-8,10,12,15H,1-6,9,11H2
InChIKeyPAEDOMMJRKVLDH-UHFFFAOYSA-N
XLogP4.72
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.80
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-4-fluorophenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of 1-[2-(chloromethyl)-4-fluorophenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 43628379) is 1-[2-(chloromethyl)-4-fluorophenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for 1-[2-(chloromethyl)-4-fluorophenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for 1-[2-(chloromethyl)-4-fluorophenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is Fc1ccc(N2CCCC3CCCCC32)c(CCl)c1.
What is the InChIKey of 1-[2-(chloromethyl)-4-fluorophenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is PAEDOMMJRKVLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN/c17-11-13-10-14(18)7-8-16(13)19-9-3-5-12-4-1-2-6-15(12)19/h7-8,10,12,15H,1-6,9,11H2.
What are the key properties of 1-[2-(chloromethyl)-4-fluorophenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
1-[2-(chloromethyl)-4-fluorophenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 281.80 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-4-fluorophenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 43628379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).