1-(4-chloro-2,5-difluorophenyl)-N-methyl-1-(1-methylpyrazol-4-yl)methanamine

C12H12ClF2N3 — CID 115808682

IUPAC1-(4-chloro-2,5-difluorophenyl)-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
SMILESCNC(c1cnn(C)c1)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C12H12ClF2N3/c1-16-12(7-5-17-18(2)6-7)8-3-11(15)9(13)4-10(8)14/h3-6,12,16H,1-2H3
InChIKeyZRWFMIJDRUETDV-UHFFFAOYSA-N
MW271.70 g/mol
LogP2.66
Rot. Bonds3

About 1-(4-chloro-2,5-difluorophenyl)-N-methyl-1-(1-methylpyrazol-4-yl)methanamine

1-(4-chloro-2,5-difluorophenyl)-N-methyl-1-(1-methylpyrazol-4-yl)methanamine (PubChem CID 115808682) has the molecular formula C12H12ClF2N3 and a molecular weight of 271.70 g/mol. Its IUPAC name is 1-(4-chloro-2,5-difluorophenyl)-N-methyl-1-(1-methylpyrazol-4-yl)methanamine.

Molecular Properties

Compound Name1-(4-chloro-2,5-difluorophenyl)-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
PubChem CID115808682
Molecular FormulaC12H12ClF2N3
Molecular Weight271.70 g/mol
Exact Mass271.07
IUPAC Name1-(4-chloro-2,5-difluorophenyl)-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
SMILESCNC(c1cnn(C)c1)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C12H12ClF2N3/c1-16-12(7-5-17-18(2)6-7)8-3-11(15)9(13)4-10(8)14/h3-6,12,16H,1-2H3
InChIKeyZRWFMIJDRUETDV-UHFFFAOYSA-N
XLogP2.66
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-2-methylphenyl)-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
CID 114028295
1-(4-chloro-2,5-difluorophenyl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine
CID 105016434
1-(4-chloro-2,5-difluorophenyl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine
CID 104991309
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-1-(4-chloro-2,5-difluorophenyl)-N-methylmethanamine
CID 105042139
1-(4-chloro-2,5-difluorophenyl)-2-(1-methylpyrazol-4-yl)ethanol
CID 115780481
1-(5-fluoro-2-pyridinyl)-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
CID 79713609
1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
CID 62688971
1-(2-tert-butylphenyl)-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
CID 115809298
1-(2,3-dimethylphenyl)-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
CID 43485943
N-methyl-1-(1-methylpyrazol-4-yl)-1-naphthalen-1-ylmethanamine
CID 43485969
(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methanol
CID 63895357
1-(4-chloro-2,5-difluorophenyl)-1-(3-ethylphenyl)-N-methylmethanamine
CID 105018615

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,5-difluorophenyl)-N-methyl-1-(1-methylpyrazol-4-yl)methanamine?
The IUPAC name of 1-(4-chloro-2,5-difluorophenyl)-N-methyl-1-(1-methylpyrazol-4-yl)methanamine (CID 115808682) is 1-(4-chloro-2,5-difluorophenyl)-N-methyl-1-(1-methylpyrazol-4-yl)methanamine.
What is the SMILES notation for 1-(4-chloro-2,5-difluorophenyl)-N-methyl-1-(1-methylpyrazol-4-yl)methanamine?
The canonical SMILES for 1-(4-chloro-2,5-difluorophenyl)-N-methyl-1-(1-methylpyrazol-4-yl)methanamine is CNC(c1cnn(C)c1)c1cc(F)c(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2,5-difluorophenyl)-N-methyl-1-(1-methylpyrazol-4-yl)methanamine?
The InChIKey is ZRWFMIJDRUETDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2N3/c1-16-12(7-5-17-18(2)6-7)8-3-11(15)9(13)4-10(8)14/h3-6,12,16H,1-2H3.
What are the key properties of 1-(4-chloro-2,5-difluorophenyl)-N-methyl-1-(1-methylpyrazol-4-yl)methanamine?
1-(4-chloro-2,5-difluorophenyl)-N-methyl-1-(1-methylpyrazol-4-yl)methanamine has a molecular weight of 271.70 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,5-difluorophenyl)-N-methyl-1-(1-methylpyrazol-4-yl)methanamine is sourced from PubChem (CID 115808682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).