1-chloro-N-(2-fluoroethyl)-4-methylpentan-2-amine

C8H17ClFN — CID 80695806

IUPAC1-chloro-N-(2-fluoroethyl)-4-methylpentan-2-amine
SMILESCC(C)CC(CCl)NCCF
InChIInChI=1S/C8H17ClFN/c1-7(2)5-8(6-9)11-4-3-10/h7-8,11H,3-6H2,1-2H3
InChIKeyAXMXRYVIMNVPSN-UHFFFAOYSA-N
MW181.68 g/mol
LogP2.20
Rot. Bonds6

About 1-chloro-N-(2-fluoroethyl)-4-methylpentan-2-amine

1-chloro-N-(2-fluoroethyl)-4-methylpentan-2-amine (PubChem CID 80695806) has the molecular formula C8H17ClFN and a molecular weight of 181.68 g/mol. Its IUPAC name is 1-chloro-N-(2-fluoroethyl)-4-methylpentan-2-amine.

Molecular Properties

Compound Name1-chloro-N-(2-fluoroethyl)-4-methylpentan-2-amine
PubChem CID80695806
Molecular FormulaC8H17ClFN
Molecular Weight181.68 g/mol
Exact Mass181.10
IUPAC Name1-chloro-N-(2-fluoroethyl)-4-methylpentan-2-amine
SMILESCC(C)CC(CCl)NCCF
InChIInChI=1S/C8H17ClFN/c1-7(2)5-8(6-9)11-4-3-10/h7-8,11H,3-6H2,1-2H3
InChIKeyAXMXRYVIMNVPSN-UHFFFAOYSA-N
XLogP2.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.68
LogP ≤ 52.20
H-Bond Donors ≤ 51
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-chloro-N-(2-fluoroethyl)-4-methylpentan-2-amine?
The IUPAC name of 1-chloro-N-(2-fluoroethyl)-4-methylpentan-2-amine (CID 80695806) is 1-chloro-N-(2-fluoroethyl)-4-methylpentan-2-amine.
What is the SMILES notation for 1-chloro-N-(2-fluoroethyl)-4-methylpentan-2-amine?
The canonical SMILES for 1-chloro-N-(2-fluoroethyl)-4-methylpentan-2-amine is CC(C)CC(CCl)NCCF.
What is the InChIKey of 1-chloro-N-(2-fluoroethyl)-4-methylpentan-2-amine?
The InChIKey is AXMXRYVIMNVPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17ClFN/c1-7(2)5-8(6-9)11-4-3-10/h7-8,11H,3-6H2,1-2H3.
What are the key properties of 1-chloro-N-(2-fluoroethyl)-4-methylpentan-2-amine?
1-chloro-N-(2-fluoroethyl)-4-methylpentan-2-amine has a molecular weight of 181.68 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-(2-fluoroethyl)-4-methylpentan-2-amine is sourced from PubChem (CID 80695806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).