1-(2-chloro-4-fluorophenyl)-N-methyl-1-(2-methylpyrazol-3-yl)methanamine

C12H13ClFN3 — CID 63962440

IUPAC1-(2-chloro-4-fluorophenyl)-N-methyl-1-(2-methylpyrazol-3-yl)methanamine
SMILESCNC(c1ccc(F)cc1Cl)c1ccnn1C
InChIInChI=1S/C12H13ClFN3/c1-15-12(11-5-6-16-17(11)2)9-4-3-8(14)7-10(9)13/h3-7,12,15H,1-2H3
InChIKeyDABGCPALHGDUNS-UHFFFAOYSA-N
MW253.71 g/mol
LogP2.52
Rot. Bonds3

About 1-(2-chloro-4-fluorophenyl)-N-methyl-1-(2-methylpyrazol-3-yl)methanamine

1-(2-chloro-4-fluorophenyl)-N-methyl-1-(2-methylpyrazol-3-yl)methanamine (PubChem CID 63962440) has the molecular formula C12H13ClFN3 and a molecular weight of 253.71 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-N-methyl-1-(2-methylpyrazol-3-yl)methanamine.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-N-methyl-1-(2-methylpyrazol-3-yl)methanamine
PubChem CID63962440
Molecular FormulaC12H13ClFN3
Molecular Weight253.71 g/mol
Exact Mass253.08
IUPAC Name1-(2-chloro-4-fluorophenyl)-N-methyl-1-(2-methylpyrazol-3-yl)methanamine
SMILESCNC(c1ccc(F)cc1Cl)c1ccnn1C
InChIInChI=1S/C12H13ClFN3/c1-15-12(11-5-6-16-17(11)2)9-4-3-8(14)7-10(9)13/h3-7,12,15H,1-2H3
InChIKeyDABGCPALHGDUNS-UHFFFAOYSA-N
XLogP2.52
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2-chloro-4-fluorophenyl)-(2-methylpyrazol-3-yl)methyl]hydrazine
CID 105215276
1-(4-chloro-2-fluorophenyl)-N-methyl-1-(2-methylpyrazol-3-yl)methanamine
CID 63961194
(1S)-1-(2-chloro-4-fluorophenyl)-N-methyl-1-phenylmethanamine
CID 51694296
1-(2-fluoro-5-methylphenyl)-N-methyl-1-(2-methylpyrazol-3-yl)methanamine
CID 115858560
1-(2,4-dimethylphenyl)-N-methyl-1-(2-methylpyrazol-3-yl)methanamine
CID 115858423
1-(2-chloro-4,5-difluorophenyl)-1-(2-chloro-4-fluorophenyl)-N-methylmethanamine
CID 107476209
1-(2-chloro-4-fluorophenyl)-1-(2,5-difluorophenyl)-N-methylmethanamine
CID 43482921
1-(2-chloro-4,5-dimethylphenyl)-1-(2-chloro-4-fluorophenyl)-N-methylmethanamine
CID 115483862
1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methyl-1-(2-methylpyrazol-3-yl)methanamine
CID 63962023
1-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-propylpyrazol-3-yl)methanamine
CID 81279266
N-[(2-chloro-4-methylphenyl)-(2-methylpyrazol-3-yl)methyl]ethanamine
CID 106857640
1-(2-ethylpyrazol-3-yl)-1-(4-fluoro-2-methylphenyl)-N-methylmethanamine
CID 81276228

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-N-methyl-1-(2-methylpyrazol-3-yl)methanamine?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-N-methyl-1-(2-methylpyrazol-3-yl)methanamine (CID 63962440) is 1-(2-chloro-4-fluorophenyl)-N-methyl-1-(2-methylpyrazol-3-yl)methanamine.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-N-methyl-1-(2-methylpyrazol-3-yl)methanamine?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-N-methyl-1-(2-methylpyrazol-3-yl)methanamine is CNC(c1ccc(F)cc1Cl)c1ccnn1C.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-N-methyl-1-(2-methylpyrazol-3-yl)methanamine?
The InChIKey is DABGCPALHGDUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3/c1-15-12(11-5-6-16-17(11)2)9-4-3-8(14)7-10(9)13/h3-7,12,15H,1-2H3.
What are the key properties of 1-(2-chloro-4-fluorophenyl)-N-methyl-1-(2-methylpyrazol-3-yl)methanamine?
1-(2-chloro-4-fluorophenyl)-N-methyl-1-(2-methylpyrazol-3-yl)methanamine has a molecular weight of 253.71 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)-N-methyl-1-(2-methylpyrazol-3-yl)methanamine is sourced from PubChem (CID 63962440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).