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

C11H17ClF3N3O — CID 103147997

IUPAC1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCc1nn(C)c(CC(N)CCOCC(F)(F)F)c1Cl
InChIInChI=1S/C11H17ClF3N3O/c1-7-10(12)9(18(2)17-7)5-8(16)3-4-19-6-11(13,14)15/h8H,3-6,16H2,1-2H3
InChIKeyJTYRGCDQBPLGKP-UHFFFAOYSA-N
MW299.72 g/mol
LogP2.22
Rot. Bonds6

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

1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine (PubChem CID 103147997) has the molecular formula C11H17ClF3N3O and a molecular weight of 299.72 g/mol. Its IUPAC name is 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine.

Molecular Properties

Compound Name1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
PubChem CID103147997
Molecular FormulaC11H17ClF3N3O
Molecular Weight299.72 g/mol
Exact Mass299.10
IUPAC Name1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCc1nn(C)c(CC(N)CCOCC(F)(F)F)c1Cl
InChIInChI=1S/C11H17ClF3N3O/c1-7-10(12)9(18(2)17-7)5-8(16)3-4-19-6-11(13,14)15/h8H,3-6,16H2,1-2H3
InChIKeyJTYRGCDQBPLGKP-UHFFFAOYSA-N
XLogP2.22
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.72
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-(2,2,2-trifluoroethoxy)butan-2-amine
CID 103148510
1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
CID 103148099
1-(4-chloro-1,3-dimethylpyrazol-5-yl)octan-2-amine
CID 104996704
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(2-methoxyethoxy)propan-2-amine
CID 114032875
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-2-amine
CID 103215619
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-methoxy-4-methylpentan-2-amine
CID 103027416
[1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-yl]hydrazine
CID 103151695
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-(2-methoxyethoxy)butan-2-amine
CID 102927949
[1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(2,2,2-trifluoroethoxy)butan-2-yl]hydrazine
CID 103151456
[1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-yl]hydrazine
CID 103312839
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 104996691
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-amine
CID 79196955

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The IUPAC name of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine (CID 103147997) is 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine.
What is the SMILES notation for 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The canonical SMILES for 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine is Cc1nn(C)c(CC(N)CCOCC(F)(F)F)c1Cl.
What is the InChIKey of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The InChIKey is JTYRGCDQBPLGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClF3N3O/c1-7-10(12)9(18(2)17-7)5-8(16)3-4-19-6-11(13,14)15/h8H,3-6,16H2,1-2H3.
What are the key properties of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine has a molecular weight of 299.72 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine is sourced from PubChem (CID 103147997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).