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

C9H13ClF3N3 — CID 83919978

IUPAC3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4,4,4-trifluorobutan-1-amine
SMILESCc1nn(C)c(C(CCN)C(F)(F)F)c1Cl
InChIInChI=1S/C9H13ClF3N3/c1-5-7(10)8(16(2)15-5)6(3-4-14)9(11,12)13/h6H,3-4,14H2,1-2H3
InChIKeyPKFMVSZKMLKOFC-UHFFFAOYSA-N
MW255.67 g/mol
LogP2.38
Rot. Bonds3

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

3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4,4,4-trifluorobutan-1-amine (PubChem CID 83919978) has the molecular formula C9H13ClF3N3 and a molecular weight of 255.67 g/mol. Its IUPAC name is 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound Name3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4,4,4-trifluorobutan-1-amine
PubChem CID83919978
Molecular FormulaC9H13ClF3N3
Molecular Weight255.67 g/mol
Exact Mass255.08
IUPAC Name3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4,4,4-trifluorobutan-1-amine
SMILESCc1nn(C)c(C(CCN)C(F)(F)F)c1Cl
InChIInChI=1S/C9H13ClF3N3/c1-5-7(10)8(16(2)15-5)6(3-4-14)9(11,12)13/h6H,3-4,14H2,1-2H3
InChIKeyPKFMVSZKMLKOFC-UHFFFAOYSA-N
XLogP2.38
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.67
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4,4,4-trifluorobutan-1-amine?
The IUPAC name of 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4,4,4-trifluorobutan-1-amine (CID 83919978) is 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4,4,4-trifluorobutan-1-amine is Cc1nn(C)c(C(CCN)C(F)(F)F)c1Cl.
What is the InChIKey of 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4,4,4-trifluorobutan-1-amine?
The InChIKey is PKFMVSZKMLKOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClF3N3/c1-5-7(10)8(16(2)15-5)6(3-4-14)9(11,12)13/h6H,3-4,14H2,1-2H3.
What are the key properties of 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4,4,4-trifluorobutan-1-amine?
3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4,4,4-trifluorobutan-1-amine has a molecular weight of 255.67 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 83919978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).