N-(2-bromoethyl)-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,2-difluoroethanamine

C11H17BrClF2N3 — CID 107487531

IUPACN-(2-bromoethyl)-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,2-difluoroethanamine
SMILESCCn1nc(C)c(Cl)c1CN(CCBr)CC(F)F
InChIInChI=1S/C11H17BrClF2N3/c1-3-18-9(11(13)8(2)16-18)6-17(5-4-12)7-10(14)15/h10H,3-7H2,1-2H3
InChIKeyYHWGVEZVZQHAOK-UHFFFAOYSA-N
MW344.63 g/mol
LogP3.33
Rot. Bonds7

About N-(2-bromoethyl)-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,2-difluoroethanamine

N-(2-bromoethyl)-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,2-difluoroethanamine (PubChem CID 107487531) has the molecular formula C11H17BrClF2N3 and a molecular weight of 344.63 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,2-difluoroethanamine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,2-difluoroethanamine
PubChem CID107487531
Molecular FormulaC11H17BrClF2N3
Molecular Weight344.63 g/mol
Exact Mass343.03
IUPAC NameN-(2-bromoethyl)-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,2-difluoroethanamine
SMILESCCn1nc(C)c(Cl)c1CN(CCBr)CC(F)F
InChIInChI=1S/C11H17BrClF2N3/c1-3-18-9(11(13)8(2)16-18)6-17(5-4-12)7-10(14)15/h10H,3-7H2,1-2H3
InChIKeyYHWGVEZVZQHAOK-UHFFFAOYSA-N
XLogP3.33
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.63
LogP ≤ 53.33
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-ethyl-3-methylpyrazol-5-yl)methyl]-2,2-difluoroethanamine?
The IUPAC name of N-(2-bromoethyl)-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,2-difluoroethanamine (CID 107487531) is N-(2-bromoethyl)-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,2-difluoroethanamine.
What is the SMILES notation for N-(2-bromoethyl)-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,2-difluoroethanamine?
The canonical SMILES for N-(2-bromoethyl)-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,2-difluoroethanamine is CCn1nc(C)c(Cl)c1CN(CCBr)CC(F)F.
What is the InChIKey of N-(2-bromoethyl)-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,2-difluoroethanamine?
The InChIKey is YHWGVEZVZQHAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrClF2N3/c1-3-18-9(11(13)8(2)16-18)6-17(5-4-12)7-10(14)15/h10H,3-7H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,2-difluoroethanamine?
N-(2-bromoethyl)-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,2-difluoroethanamine has a molecular weight of 344.63 g/mol, XLogP of 3.33, 7 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-ethyl-3-methylpyrazol-5-yl)methyl]-2,2-difluoroethanamine is sourced from PubChem (CID 107487531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).