N-[(2-chloro-6-fluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine

C13H19ClFNO — CID 17206542

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine
SMILESCC(C)OCCCNCc1c(F)cccc1Cl
InChIInChI=1S/C13H19ClFNO/c1-10(2)17-8-4-7-16-9-11-12(14)5-3-6-13(11)15/h3,5-6,10,16H,4,7-9H2,1-2H3
InChIKeyFDJQJGAURRHWJP-UHFFFAOYSA-N
MW259.75 g/mol
LogP3.38
Rot. Bonds7

About N-[(2-chloro-6-fluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine

N-[(2-chloro-6-fluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine (PubChem CID 17206542) has the molecular formula C13H19ClFNO and a molecular weight of 259.75 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine
PubChem CID17206542
Molecular FormulaC13H19ClFNO
Molecular Weight259.75 g/mol
Exact Mass259.11
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine
SMILESCC(C)OCCCNCc1c(F)cccc1Cl
InChIInChI=1S/C13H19ClFNO/c1-10(2)17-8-4-7-16-9-11-12(14)5-3-6-13(11)15/h3,5-6,10,16H,4,7-9H2,1-2H3
InChIKeyFDJQJGAURRHWJP-UHFFFAOYSA-N
XLogP3.38
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.75
LogP ≤ 53.38
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-[(2-chloro-6-fluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine (CID 17206542) is N-[(2-chloro-6-fluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine is CC(C)OCCCNCc1c(F)cccc1Cl.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine?
The InChIKey is FDJQJGAURRHWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNO/c1-10(2)17-8-4-7-16-9-11-12(14)5-3-6-13(11)15/h3,5-6,10,16H,4,7-9H2,1-2H3.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine?
N-[(2-chloro-6-fluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine has a molecular weight of 259.75 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine is sourced from PubChem (CID 17206542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).