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

C7H15ClFN — CID 80694497

IUPAC4-chloro-N-(2-fluoroethyl)-2-methylbutan-1-amine
SMILESCC(CCCl)CNCCF
InChIInChI=1S/C7H15ClFN/c1-7(2-3-8)6-10-5-4-9/h7,10H,2-6H2,1H3
InChIKeyALFTWIINRHPUBO-UHFFFAOYSA-N
MW167.65 g/mol
LogP1.81
Rot. Bonds6

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

4-chloro-N-(2-fluoroethyl)-2-methylbutan-1-amine (PubChem CID 80694497) has the molecular formula C7H15ClFN and a molecular weight of 167.65 g/mol. Its IUPAC name is 4-chloro-N-(2-fluoroethyl)-2-methylbutan-1-amine.

Molecular Properties

Compound Name4-chloro-N-(2-fluoroethyl)-2-methylbutan-1-amine
PubChem CID80694497
Molecular FormulaC7H15ClFN
Molecular Weight167.65 g/mol
Exact Mass167.09
IUPAC Name4-chloro-N-(2-fluoroethyl)-2-methylbutan-1-amine
SMILESCC(CCCl)CNCCF
InChIInChI=1S/C7H15ClFN/c1-7(2-3-8)6-10-5-4-9/h7,10H,2-6H2,1H3
InChIKeyALFTWIINRHPUBO-UHFFFAOYSA-N
XLogP1.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.65
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-fluoroethyl)-2-methylbutan-1-amine?
The IUPAC name of 4-chloro-N-(2-fluoroethyl)-2-methylbutan-1-amine (CID 80694497) is 4-chloro-N-(2-fluoroethyl)-2-methylbutan-1-amine.
What is the SMILES notation for 4-chloro-N-(2-fluoroethyl)-2-methylbutan-1-amine?
The canonical SMILES for 4-chloro-N-(2-fluoroethyl)-2-methylbutan-1-amine is CC(CCCl)CNCCF.
What is the InChIKey of 4-chloro-N-(2-fluoroethyl)-2-methylbutan-1-amine?
The InChIKey is ALFTWIINRHPUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15ClFN/c1-7(2-3-8)6-10-5-4-9/h7,10H,2-6H2,1H3.
What are the key properties of 4-chloro-N-(2-fluoroethyl)-2-methylbutan-1-amine?
4-chloro-N-(2-fluoroethyl)-2-methylbutan-1-amine has a molecular weight of 167.65 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-fluoroethyl)-2-methylbutan-1-amine is sourced from PubChem (CID 80694497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).