4-chloro-N-(2,2-difluoroethyl)-2-methylbutan-1-amine

C7H14ClF2N — CID 66090861

IUPAC4-chloro-N-(2,2-difluoroethyl)-2-methylbutan-1-amine
SMILESCC(CCCl)CNCC(F)F
InChIInChI=1S/C7H14ClF2N/c1-6(2-3-8)4-11-5-7(9)10/h6-7,11H,2-5H2,1H3
InChIKeyAVGAJPMBZRMBDK-UHFFFAOYSA-N
MW185.64 g/mol
LogP2.11
Rot. Bonds6

About 4-chloro-N-(2,2-difluoroethyl)-2-methylbutan-1-amine

4-chloro-N-(2,2-difluoroethyl)-2-methylbutan-1-amine (PubChem CID 66090861) has the molecular formula C7H14ClF2N and a molecular weight of 185.64 g/mol. Its IUPAC name is 4-chloro-N-(2,2-difluoroethyl)-2-methylbutan-1-amine.

Molecular Properties

Compound Name4-chloro-N-(2,2-difluoroethyl)-2-methylbutan-1-amine
PubChem CID66090861
Molecular FormulaC7H14ClF2N
Molecular Weight185.64 g/mol
Exact Mass185.08
IUPAC Name4-chloro-N-(2,2-difluoroethyl)-2-methylbutan-1-amine
SMILESCC(CCCl)CNCC(F)F
InChIInChI=1S/C7H14ClF2N/c1-6(2-3-8)4-11-5-7(9)10/h6-7,11H,2-5H2,1H3
InChIKeyAVGAJPMBZRMBDK-UHFFFAOYSA-N
XLogP2.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.64
LogP ≤ 52.11
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 4-chloro-N-(2,2-difluoroethyl)-2-methylbutan-1-amine?
The IUPAC name of 4-chloro-N-(2,2-difluoroethyl)-2-methylbutan-1-amine (CID 66090861) is 4-chloro-N-(2,2-difluoroethyl)-2-methylbutan-1-amine.
What is the SMILES notation for 4-chloro-N-(2,2-difluoroethyl)-2-methylbutan-1-amine?
The canonical SMILES for 4-chloro-N-(2,2-difluoroethyl)-2-methylbutan-1-amine is CC(CCCl)CNCC(F)F.
What is the InChIKey of 4-chloro-N-(2,2-difluoroethyl)-2-methylbutan-1-amine?
The InChIKey is AVGAJPMBZRMBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14ClF2N/c1-6(2-3-8)4-11-5-7(9)10/h6-7,11H,2-5H2,1H3.
What are the key properties of 4-chloro-N-(2,2-difluoroethyl)-2-methylbutan-1-amine?
4-chloro-N-(2,2-difluoroethyl)-2-methylbutan-1-amine has a molecular weight of 185.64 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,2-difluoroethyl)-2-methylbutan-1-amine is sourced from PubChem (CID 66090861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).