N-(2-bromoethyl)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2,2-trifluoroethanamine

C10H14BrClF3N3 — CID 107488242

IUPACN-(2-bromoethyl)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2,2-trifluoroethanamine
SMILESCc1nn(C)c(CN(CCBr)CC(F)(F)F)c1Cl
InChIInChI=1S/C10H14BrClF3N3/c1-7-9(12)8(17(2)16-7)5-18(4-3-11)6-10(13,14)15/h3-6H2,1-2H3
InChIKeyHLDVLWMJZIBOQK-UHFFFAOYSA-N
MW348.59 g/mol
LogP3.14
Rot. Bonds5

About N-(2-bromoethyl)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2,2-trifluoroethanamine

N-(2-bromoethyl)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2,2-trifluoroethanamine (PubChem CID 107488242) has the molecular formula C10H14BrClF3N3 and a molecular weight of 348.59 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2,2-trifluoroethanamine
PubChem CID107488242
Molecular FormulaC10H14BrClF3N3
Molecular Weight348.59 g/mol
Exact Mass347.00
IUPAC NameN-(2-bromoethyl)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2,2-trifluoroethanamine
SMILESCc1nn(C)c(CN(CCBr)CC(F)(F)F)c1Cl
InChIInChI=1S/C10H14BrClF3N3/c1-7-9(12)8(17(2)16-7)5-18(4-3-11)6-10(13,14)15/h3-6H2,1-2H3
InChIKeyHLDVLWMJZIBOQK-UHFFFAOYSA-N
XLogP3.14
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.59
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methanamine
CID 71053772
4-Chloro-1-(difluoromethyl)-3,5-dimethyl-1H-pyrazole
CID 129794178
4-Chloro-1,5-dimethyl-3-(trifluoromethyl)-1h-pyrazole
CID 14770656
4-Chloro-1,3-dimethyl-5-(trifluoromethyl)pyrazole
CID 20616026
[4-Chloro-1,2-di(propan-2-yl)-5-(trifluoromethyl)pyrazol-1-ium-3-yl]methanamine
CID 59826472
3-(azidomethyl)-4-chloro-2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazol-2-ium
CID 59826474
4-Chloro-5-methyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 59833740
1-[4-chloro-2-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]-N,N-dimethylmethanamine
CID 59833744
1-[4-chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]-N,N-dimethylmethanamine
CID 59833745
5-(Azidomethyl)-4-chloro-1-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 59833746
3-(Azidomethyl)-4-chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazole
CID 59833760
4-Chloro-3-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrazole
CID 59833762

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-(2-bromoethyl)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2,2-trifluoroethanamine (CID 107488242) is N-(2-bromoethyl)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-(2-bromoethyl)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-(2-bromoethyl)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2,2-trifluoroethanamine is Cc1nn(C)c(CN(CCBr)CC(F)(F)F)c1Cl.
What is the InChIKey of N-(2-bromoethyl)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2,2-trifluoroethanamine?
The InChIKey is HLDVLWMJZIBOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrClF3N3/c1-7-9(12)8(17(2)16-7)5-18(4-3-11)6-10(13,14)15/h3-6H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2,2-trifluoroethanamine?
N-(2-bromoethyl)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2,2-trifluoroethanamine has a molecular weight of 348.59 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 107488242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).