1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine

C10H12ClF6N3 — CID 103312270

IUPAC1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine
SMILESCc1nn(C)c(Cl)c1CC(N)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H12ClF6N3/c1-4-5(8(11)20(2)19-4)3-6(18)7(9(12,13)14)10(15,16)17/h6-7H,3,18H2,1-2H3
InChIKeyGCIGVWNUUONYAE-UHFFFAOYSA-N
MW323.67 g/mol
LogP2.99
Rot. Bonds3

About 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine

1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine (PubChem CID 103312270) has the molecular formula C10H12ClF6N3 and a molecular weight of 323.67 g/mol. Its IUPAC name is 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine.

Molecular Properties

Compound Name1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine
PubChem CID103312270
Molecular FormulaC10H12ClF6N3
Molecular Weight323.67 g/mol
Exact Mass323.06
IUPAC Name1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine
SMILESCc1nn(C)c(Cl)c1CC(N)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H12ClF6N3/c1-4-5(8(11)20(2)19-4)3-6(18)7(9(12,13)14)10(15,16)17/h6-7H,3,18H2,1-2H3
InChIKeyGCIGVWNUUONYAE-UHFFFAOYSA-N
XLogP2.99
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.67
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine?
The IUPAC name of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine (CID 103312270) is 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine.
What is the SMILES notation for 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine?
The canonical SMILES for 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine is Cc1nn(C)c(Cl)c1CC(N)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine?
The InChIKey is GCIGVWNUUONYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClF6N3/c1-4-5(8(11)20(2)19-4)3-6(18)7(9(12,13)14)10(15,16)17/h6-7H,3,18H2,1-2H3.
What are the key properties of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine?
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine has a molecular weight of 323.67 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine is sourced from PubChem (CID 103312270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).