N-(3-chloro-2,2-difluoropropyl)-3-methylbutan-1-amine

C8H16ClF2N — CID 166500237

IUPACN-(3-chloro-2,2-difluoropropyl)-3-methylbutan-1-amine
SMILESCC(C)CCNCC(F)(F)CCl
InChIInChI=1S/C8H16ClF2N/c1-7(2)3-4-12-6-8(10,11)5-9/h7,12H,3-6H2,1-2H3
InChIKeyJWYBYDPQNLLYAF-UHFFFAOYSA-N
MW199.67 g/mol
LogP2.50
Rot. Bonds6

About N-(3-chloro-2,2-difluoropropyl)-3-methylbutan-1-amine

N-(3-chloro-2,2-difluoropropyl)-3-methylbutan-1-amine (PubChem CID 166500237) has the molecular formula C8H16ClF2N and a molecular weight of 199.67 g/mol. Its IUPAC name is N-(3-chloro-2,2-difluoropropyl)-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-(3-chloro-2,2-difluoropropyl)-3-methylbutan-1-amine
PubChem CID166500237
Molecular FormulaC8H16ClF2N
Molecular Weight199.67 g/mol
Exact Mass199.09
IUPAC NameN-(3-chloro-2,2-difluoropropyl)-3-methylbutan-1-amine
SMILESCC(C)CCNCC(F)(F)CCl
InChIInChI=1S/C8H16ClF2N/c1-7(2)3-4-12-6-8(10,11)5-9/h7,12H,3-6H2,1-2H3
InChIKeyJWYBYDPQNLLYAF-UHFFFAOYSA-N
XLogP2.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.67
LogP ≤ 52.50
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 N-(3-chloro-2,2-difluoropropyl)-3-methylbutan-1-amine?
The IUPAC name of N-(3-chloro-2,2-difluoropropyl)-3-methylbutan-1-amine (CID 166500237) is N-(3-chloro-2,2-difluoropropyl)-3-methylbutan-1-amine.
What is the SMILES notation for N-(3-chloro-2,2-difluoropropyl)-3-methylbutan-1-amine?
The canonical SMILES for N-(3-chloro-2,2-difluoropropyl)-3-methylbutan-1-amine is CC(C)CCNCC(F)(F)CCl.
What is the InChIKey of N-(3-chloro-2,2-difluoropropyl)-3-methylbutan-1-amine?
The InChIKey is JWYBYDPQNLLYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClF2N/c1-7(2)3-4-12-6-8(10,11)5-9/h7,12H,3-6H2,1-2H3.
What are the key properties of N-(3-chloro-2,2-difluoropropyl)-3-methylbutan-1-amine?
N-(3-chloro-2,2-difluoropropyl)-3-methylbutan-1-amine has a molecular weight of 199.67 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2,2-difluoropropyl)-3-methylbutan-1-amine is sourced from PubChem (CID 166500237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).