1-chloro-N-(2-fluoroethyl)-3-methylbutan-2-amine

C7H15ClFN — CID 80694498

IUPAC1-chloro-N-(2-fluoroethyl)-3-methylbutan-2-amine
SMILESCC(C)C(CCl)NCCF
InChIInChI=1S/C7H15ClFN/c1-6(2)7(5-8)10-4-3-9/h6-7,10H,3-5H2,1-2H3
InChIKeyYCHINFJMLIAKCN-UHFFFAOYSA-N
MW167.65 g/mol
LogP1.81
Rot. Bonds5

About 1-chloro-N-(2-fluoroethyl)-3-methylbutan-2-amine

1-chloro-N-(2-fluoroethyl)-3-methylbutan-2-amine (PubChem CID 80694498) has the molecular formula C7H15ClFN and a molecular weight of 167.65 g/mol. Its IUPAC name is 1-chloro-N-(2-fluoroethyl)-3-methylbutan-2-amine.

Molecular Properties

Compound Name1-chloro-N-(2-fluoroethyl)-3-methylbutan-2-amine
PubChem CID80694498
Molecular FormulaC7H15ClFN
Molecular Weight167.65 g/mol
Exact Mass167.09
IUPAC Name1-chloro-N-(2-fluoroethyl)-3-methylbutan-2-amine
SMILESCC(C)C(CCl)NCCF
InChIInChI=1S/C7H15ClFN/c1-6(2)7(5-8)10-4-3-9/h6-7,10H,3-5H2,1-2H3
InChIKeyYCHINFJMLIAKCN-UHFFFAOYSA-N
XLogP1.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
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': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-(2-fluoroethyl)-3-methylbutan-2-amine?
The IUPAC name of 1-chloro-N-(2-fluoroethyl)-3-methylbutan-2-amine (CID 80694498) is 1-chloro-N-(2-fluoroethyl)-3-methylbutan-2-amine.
What is the SMILES notation for 1-chloro-N-(2-fluoroethyl)-3-methylbutan-2-amine?
The canonical SMILES for 1-chloro-N-(2-fluoroethyl)-3-methylbutan-2-amine is CC(C)C(CCl)NCCF.
What is the InChIKey of 1-chloro-N-(2-fluoroethyl)-3-methylbutan-2-amine?
The InChIKey is YCHINFJMLIAKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15ClFN/c1-6(2)7(5-8)10-4-3-9/h6-7,10H,3-5H2,1-2H3.
What are the key properties of 1-chloro-N-(2-fluoroethyl)-3-methylbutan-2-amine?
1-chloro-N-(2-fluoroethyl)-3-methylbutan-2-amine has a molecular weight of 167.65 g/mol, XLogP of 1.81, 5 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)-3-methylbutan-2-amine is sourced from PubChem (CID 80694498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).