N-[(1-butan-2-ylpyrazol-3-yl)methyl]-N-(2-chloroethyl)-2,2-difluoroethanamine

C12H20ClF2N3 — CID 107487884

IUPACN-[(1-butan-2-ylpyrazol-3-yl)methyl]-N-(2-chloroethyl)-2,2-difluoroethanamine
SMILESCCC(C)n1ccc(CN(CCCl)CC(F)F)n1
InChIInChI=1S/C12H20ClF2N3/c1-3-10(2)18-6-4-11(16-18)8-17(7-5-13)9-12(14)15/h4,6,10,12H,3,5,7-9H2,1-2H3
InChIKeyKXVOHPXUAKNGNC-UHFFFAOYSA-N
MW279.76 g/mol
LogP3.16
Rot. Bonds8

About N-[(1-butan-2-ylpyrazol-3-yl)methyl]-N-(2-chloroethyl)-2,2-difluoroethanamine

N-[(1-butan-2-ylpyrazol-3-yl)methyl]-N-(2-chloroethyl)-2,2-difluoroethanamine (PubChem CID 107487884) has the molecular formula C12H20ClF2N3 and a molecular weight of 279.76 g/mol. Its IUPAC name is N-[(1-butan-2-ylpyrazol-3-yl)methyl]-N-(2-chloroethyl)-2,2-difluoroethanamine.

Molecular Properties

Compound NameN-[(1-butan-2-ylpyrazol-3-yl)methyl]-N-(2-chloroethyl)-2,2-difluoroethanamine
PubChem CID107487884
Molecular FormulaC12H20ClF2N3
Molecular Weight279.76 g/mol
Exact Mass279.13
IUPAC NameN-[(1-butan-2-ylpyrazol-3-yl)methyl]-N-(2-chloroethyl)-2,2-difluoroethanamine
SMILESCCC(C)n1ccc(CN(CCCl)CC(F)F)n1
InChIInChI=1S/C12H20ClF2N3/c1-3-10(2)18-6-4-11(16-18)8-17(7-5-13)9-12(14)15/h4,6,10,12H,3,5,7-9H2,1-2H3
InChIKeyKXVOHPXUAKNGNC-UHFFFAOYSA-N
XLogP3.16
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.76
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 N-[(1-butan-2-ylpyrazol-3-yl)methyl]-N-(2-chloroethyl)-2,2-difluoroethanamine?
The IUPAC name of N-[(1-butan-2-ylpyrazol-3-yl)methyl]-N-(2-chloroethyl)-2,2-difluoroethanamine (CID 107487884) is N-[(1-butan-2-ylpyrazol-3-yl)methyl]-N-(2-chloroethyl)-2,2-difluoroethanamine.
What is the SMILES notation for N-[(1-butan-2-ylpyrazol-3-yl)methyl]-N-(2-chloroethyl)-2,2-difluoroethanamine?
The canonical SMILES for N-[(1-butan-2-ylpyrazol-3-yl)methyl]-N-(2-chloroethyl)-2,2-difluoroethanamine is CCC(C)n1ccc(CN(CCCl)CC(F)F)n1.
What is the InChIKey of N-[(1-butan-2-ylpyrazol-3-yl)methyl]-N-(2-chloroethyl)-2,2-difluoroethanamine?
The InChIKey is KXVOHPXUAKNGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClF2N3/c1-3-10(2)18-6-4-11(16-18)8-17(7-5-13)9-12(14)15/h4,6,10,12H,3,5,7-9H2,1-2H3.
What are the key properties of N-[(1-butan-2-ylpyrazol-3-yl)methyl]-N-(2-chloroethyl)-2,2-difluoroethanamine?
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-N-(2-chloroethyl)-2,2-difluoroethanamine has a molecular weight of 279.76 g/mol, XLogP of 3.16, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-butan-2-ylpyrazol-3-yl)methyl]-N-(2-chloroethyl)-2,2-difluoroethanamine is sourced from PubChem (CID 107487884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).