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

C10H13ClFN — CID 4716596

IUPACN-[(2-chloro-6-fluorophenyl)methyl]propan-1-amine
SMILESCCCNCc1c(F)cccc1Cl
InChIInChI=1S/C10H13ClFN/c1-2-6-13-7-8-9(11)4-3-5-10(8)12/h3-5,13H,2,6-7H2,1H3
InChIKeyLBJTUTUDKUGWEZ-UHFFFAOYSA-N
MW201.67 g/mol
LogP2.98
Rot. Bonds4

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

N-[(2-chloro-6-fluorophenyl)methyl]propan-1-amine (PubChem CID 4716596) has the molecular formula C10H13ClFN and a molecular weight of 201.67 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]propan-1-amine
PubChem CID4716596
Molecular FormulaC10H13ClFN
Molecular Weight201.67 g/mol
Exact Mass201.07
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]propan-1-amine
SMILESCCCNCc1c(F)cccc1Cl
InChIInChI=1S/C10H13ClFN/c1-2-6-13-7-8-9(11)4-3-5-10(8)12/h3-5,13H,2,6-7H2,1H3
InChIKeyLBJTUTUDKUGWEZ-UHFFFAOYSA-N
XLogP2.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.67
LogP ≤ 52.98
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-chloro-6-fluorophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]propan-1-amine (CID 4716596) is N-[(2-chloro-6-fluorophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]propan-1-amine is CCCNCc1c(F)cccc1Cl.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]propan-1-amine?
The InChIKey is LBJTUTUDKUGWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClFN/c1-2-6-13-7-8-9(11)4-3-5-10(8)12/h3-5,13H,2,6-7H2,1H3.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]propan-1-amine?
N-[(2-chloro-6-fluorophenyl)methyl]propan-1-amine has a molecular weight of 201.67 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 4716596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).