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

C10H15Cl2F2N3 — CID 107487833

IUPACN-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N-(2-chloroethyl)-2,2-difluoroethanamine
SMILESCc1nn(C)c(CN(CCCl)CC(F)F)c1Cl
InChIInChI=1S/C10H15Cl2F2N3/c1-7-10(12)8(16(2)15-7)5-17(4-3-11)6-9(13)14/h9H,3-6H2,1-2H3
InChIKeyCZLPCFKPVQJKTI-UHFFFAOYSA-N
MW286.15 g/mol
LogP2.69
Rot. Bonds6

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

N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N-(2-chloroethyl)-2,2-difluoroethanamine (PubChem CID 107487833) has the molecular formula C10H15Cl2F2N3 and a molecular weight of 286.15 g/mol. Its IUPAC name is N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N-(2-chloroethyl)-2,2-difluoroethanamine.

Molecular Properties

Compound NameN-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N-(2-chloroethyl)-2,2-difluoroethanamine
PubChem CID107487833
Molecular FormulaC10H15Cl2F2N3
Molecular Weight286.15 g/mol
Exact Mass285.06
IUPAC NameN-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N-(2-chloroethyl)-2,2-difluoroethanamine
SMILESCc1nn(C)c(CN(CCCl)CC(F)F)c1Cl
InChIInChI=1S/C10H15Cl2F2N3/c1-7-10(12)8(16(2)15-7)5-17(4-3-11)6-9(13)14/h9H,3-6H2,1-2H3
InChIKeyCZLPCFKPVQJKTI-UHFFFAOYSA-N
XLogP2.69
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.15
LogP ≤ 52.69
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

2-(4-Chloro-3,5-dimethyl-pyrazol-1-yl)-ethylamine hydrochloride
CID 16192641
2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-amine
CID 6484254
3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propanenitrile
CID 7017522
1-[4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methanamine
CID 71053772
4-Chloro-3-(chloromethyl)-1,5-dimethyl-1H-pyrazole
CID 178343855
4-Chloro-1-(difluoromethyl)-3,5-dimethyl-1H-pyrazole
CID 129794178
2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N,N-diethylacetamide
CID 3455021
4-Chloro-1,5-dimethyl-3-(trifluoromethyl)-1h-pyrazole
CID 14770656
4-Chloro-1,3-dimethyl-5-(trifluoromethyl)pyrazole
CID 20616026
4-Chloro-5-(chloromethyl)-1,3-dimethylpyrazole
CID 21185206
[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

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N-(2-chloroethyl)-2,2-difluoroethanamine?
The IUPAC name of N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N-(2-chloroethyl)-2,2-difluoroethanamine (CID 107487833) is N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N-(2-chloroethyl)-2,2-difluoroethanamine.
What is the SMILES notation for N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N-(2-chloroethyl)-2,2-difluoroethanamine?
The canonical SMILES for N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N-(2-chloroethyl)-2,2-difluoroethanamine is Cc1nn(C)c(CN(CCCl)CC(F)F)c1Cl.
What is the InChIKey of N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N-(2-chloroethyl)-2,2-difluoroethanamine?
The InChIKey is CZLPCFKPVQJKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15Cl2F2N3/c1-7-10(12)8(16(2)15-7)5-17(4-3-11)6-9(13)14/h9H,3-6H2,1-2H3.
What are the key properties of N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N-(2-chloroethyl)-2,2-difluoroethanamine?
N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N-(2-chloroethyl)-2,2-difluoroethanamine has a molecular weight of 286.15 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 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]-N-(2-chloroethyl)-2,2-difluoroethanamine is sourced from PubChem (CID 107487833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).