N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-4,4,4-trifluorobutan-1-amine

C10H15ClF3N3 — CID 113327336

IUPACN-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-4,4,4-trifluorobutan-1-amine
SMILESCc1nn(C)c(CNCCCC(F)(F)F)c1Cl
InChIInChI=1S/C10H15ClF3N3/c1-7-9(11)8(17(2)16-7)6-15-5-3-4-10(12,13)14/h15H,3-6H2,1-2H3
InChIKeyAOFVTWGAVDDZEK-UHFFFAOYSA-N
MW269.70 g/mol
LogP2.81
Rot. Bonds5

About N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-4,4,4-trifluorobutan-1-amine

N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-4,4,4-trifluorobutan-1-amine (PubChem CID 113327336) has the molecular formula C10H15ClF3N3 and a molecular weight of 269.70 g/mol. Its IUPAC name is N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound NameN-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-4,4,4-trifluorobutan-1-amine
PubChem CID113327336
Molecular FormulaC10H15ClF3N3
Molecular Weight269.70 g/mol
Exact Mass269.09
IUPAC NameN-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-4,4,4-trifluorobutan-1-amine
SMILESCc1nn(C)c(CNCCCC(F)(F)F)c1Cl
InChIInChI=1S/C10H15ClF3N3/c1-7-9(11)8(17(2)16-7)6-15-5-3-4-10(12,13)14/h15H,3-6H2,1-2H3
InChIKeyAOFVTWGAVDDZEK-UHFFFAOYSA-N
XLogP2.81
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.70
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Chloro-3,5-dimethyl-pyrazol-1-yl)-ethylamine hydrochloride
CID 16192641
N-(butan-2-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 3124864
2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-amine
CID 6484254
N-(tert-butyl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazolyl]acetamide
CID 744102
N-butyl-2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 4037655
1-[4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methanamine
CID 71053772
3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-amine hydrochloride
CID 90484320
(4-iodo-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)methanamine hydrochloride
CID 137964091
4-Chloro-1-(difluoromethyl)-3,5-dimethyl-1H-pyrazole
CID 129794178
2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 1548671
2-[4-Chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-YL]-N~1~-cyclopropylpropanamide
CID 4770262
2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-cyclopentylpropanamide
CID 4770957

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-4,4,4-trifluorobutan-1-amine?
The IUPAC name of N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-4,4,4-trifluorobutan-1-amine (CID 113327336) is N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-4,4,4-trifluorobutan-1-amine is Cc1nn(C)c(CNCCCC(F)(F)F)c1Cl.
What is the InChIKey of N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-4,4,4-trifluorobutan-1-amine?
The InChIKey is AOFVTWGAVDDZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClF3N3/c1-7-9(11)8(17(2)16-7)6-15-5-3-4-10(12,13)14/h15H,3-6H2,1-2H3.
What are the key properties of N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-4,4,4-trifluorobutan-1-amine?
N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-4,4,4-trifluorobutan-1-amine has a molecular weight of 269.70 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 113327336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).