1-(1-methylpyrazol-4-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine

C10H16F3N3O — CID 103148190

IUPAC1-(1-methylpyrazol-4-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCn1cc(CC(N)CCOCC(F)(F)F)cn1
InChIInChI=1S/C10H16F3N3O/c1-16-6-8(5-15-16)4-9(14)2-3-17-7-10(11,12)13/h5-6,9H,2-4,7,14H2,1H3
InChIKeyBFYZALOKQVWXID-UHFFFAOYSA-N
MW251.25 g/mol
LogP1.26
Rot. Bonds6

About 1-(1-methylpyrazol-4-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine

1-(1-methylpyrazol-4-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine (PubChem CID 103148190) has the molecular formula C10H16F3N3O and a molecular weight of 251.25 g/mol. Its IUPAC name is 1-(1-methylpyrazol-4-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine.

Molecular Properties

Compound Name1-(1-methylpyrazol-4-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
PubChem CID103148190
Molecular FormulaC10H16F3N3O
Molecular Weight251.25 g/mol
Exact Mass251.12
IUPAC Name1-(1-methylpyrazol-4-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCn1cc(CC(N)CCOCC(F)(F)F)cn1
InChIInChI=1S/C10H16F3N3O/c1-16-6-8(5-15-16)4-9(14)2-3-17-7-10(11,12)13/h5-6,9H,2-4,7,14H2,1H3
InChIKeyBFYZALOKQVWXID-UHFFFAOYSA-N
XLogP1.26
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 51.26
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-(1-methylpyrazol-4-yl)-4-propoxybutan-2-amine
CID 105113884
5,5,5-trifluoro-1-(1-methylpyrazol-4-yl)pentan-2-amine
CID 79954244
1-(1-methylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103147973
[4-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethoxy)butan-2-yl]hydrazine
CID 103217867
1,1-difluoro-3-(1-methylpyrazol-4-yl)propan-2-amine
CID 103516463
1-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103214712
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
CID 103147997
1-(4-bromo-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103148168
1,1-dimethoxy-3-(1-methylpyrazol-4-yl)propan-2-amine
CID 79492316
1-(4-bromophenyl)-3-(1-methylpyrazol-4-yl)propan-2-amine
CID 62126436
[1-(1-methyltriazol-4-yl)-4-(2,2,2-trifluoroethoxy)butan-2-yl]hydrazine
CID 107066481
1-(1-methylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103147975

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrazol-4-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The IUPAC name of 1-(1-methylpyrazol-4-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine (CID 103148190) is 1-(1-methylpyrazol-4-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine.
What is the SMILES notation for 1-(1-methylpyrazol-4-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The canonical SMILES for 1-(1-methylpyrazol-4-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine is Cn1cc(CC(N)CCOCC(F)(F)F)cn1.
What is the InChIKey of 1-(1-methylpyrazol-4-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The InChIKey is BFYZALOKQVWXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3O/c1-16-6-8(5-15-16)4-9(14)2-3-17-7-10(11,12)13/h5-6,9H,2-4,7,14H2,1H3.
What are the key properties of 1-(1-methylpyrazol-4-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
1-(1-methylpyrazol-4-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine has a molecular weight of 251.25 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazol-4-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine is sourced from PubChem (CID 103148190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).