2-(4-chloro-3,5-dimethylpyrazol-1-yl)-3,3,3-trifluoropropan-1-amine

C8H11ClF3N3 — CID 62130008

IUPAC2-(4-chloro-3,5-dimethylpyrazol-1-yl)-3,3,3-trifluoropropan-1-amine
SMILESCc1nn(C(CN)C(F)(F)F)c(C)c1Cl
InChIInChI=1S/C8H11ClF3N3/c1-4-7(9)5(2)15(14-4)6(3-13)8(10,11)12/h6H,3,13H2,1-2H3
InChIKeyMKYWDQQNPLQUKK-UHFFFAOYSA-N
MW241.64 g/mol
LogP2.22
Rot. Bonds2

About 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-3,3,3-trifluoropropan-1-amine

2-(4-chloro-3,5-dimethylpyrazol-1-yl)-3,3,3-trifluoropropan-1-amine (PubChem CID 62130008) has the molecular formula C8H11ClF3N3 and a molecular weight of 241.64 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylpyrazol-1-yl)-3,3,3-trifluoropropan-1-amine
PubChem CID62130008
Molecular FormulaC8H11ClF3N3
Molecular Weight241.64 g/mol
Exact Mass241.06
IUPAC Name2-(4-chloro-3,5-dimethylpyrazol-1-yl)-3,3,3-trifluoropropan-1-amine
SMILESCc1nn(C(CN)C(F)(F)F)c(C)c1Cl
InChIInChI=1S/C8H11ClF3N3/c1-4-7(9)5(2)15(14-4)6(3-13)8(10,11)12/h6H,3,13H2,1-2H3
InChIKeyMKYWDQQNPLQUKK-UHFFFAOYSA-N
XLogP2.22
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.64
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-3,3,3-trifluoropropan-1-amine?
The IUPAC name of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-3,3,3-trifluoropropan-1-amine (CID 62130008) is 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-3,3,3-trifluoropropan-1-amine is Cc1nn(C(CN)C(F)(F)F)c(C)c1Cl.
What is the InChIKey of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-3,3,3-trifluoropropan-1-amine?
The InChIKey is MKYWDQQNPLQUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClF3N3/c1-4-7(9)5(2)15(14-4)6(3-13)8(10,11)12/h6H,3,13H2,1-2H3.
What are the key properties of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-3,3,3-trifluoropropan-1-amine?
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-3,3,3-trifluoropropan-1-amine has a molecular weight of 241.64 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 62130008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).