2,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline

C12H12Cl2FN3 — CID 83076309

IUPAC2,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline
SMILESCc1c(CNc2c(Cl)cc(F)cc2Cl)cnn1C
InChIInChI=1S/C12H12Cl2FN3/c1-7-8(6-17-18(7)2)5-16-12-10(13)3-9(15)4-11(12)14/h3-4,6,16H,5H2,1-2H3
InChIKeyACGHCOCMPBGCCW-UHFFFAOYSA-N
MW288.15 g/mol
LogP3.79
Rot. Bonds3

About 2,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline

2,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline (PubChem CID 83076309) has the molecular formula C12H12Cl2FN3 and a molecular weight of 288.15 g/mol. Its IUPAC name is 2,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline.

Molecular Properties

Compound Name2,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline
PubChem CID83076309
Molecular FormulaC12H12Cl2FN3
Molecular Weight288.15 g/mol
Exact Mass287.04
IUPAC Name2,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline
SMILESCc1c(CNc2c(Cl)cc(F)cc2Cl)cnn1C
InChIInChI=1S/C12H12Cl2FN3/c1-7-8(6-17-18(7)2)5-16-12-10(13)3-9(15)4-11(12)14/h3-4,6,16H,5H2,1-2H3
InChIKeyACGHCOCMPBGCCW-UHFFFAOYSA-N
XLogP3.79
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.15
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,4,6-trimethylaniline
CID 79579160
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline
CID 19619060
3-chloro-2-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyridine-2,5-diamine
CID 106035405
2-chloro-4-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-methylbenzene-1,4-diamine
CID 114139123
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 106033779
4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methylaniline
CID 79578705
2-chloro-4,6-difluoro-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline
CID 83081475
1-(3-chloro-4-fluorophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine
CID 79578574
2,6-dichloro-4-fluoro-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)aniline
CID 83077478
6-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 79578715
2-chloro-4,6-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 83082033
2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 106038126

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline?
The IUPAC name of 2,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline (CID 83076309) is 2,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline.
What is the SMILES notation for 2,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline?
The canonical SMILES for 2,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline is Cc1c(CNc2c(Cl)cc(F)cc2Cl)cnn1C.
What is the InChIKey of 2,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline?
The InChIKey is ACGHCOCMPBGCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2FN3/c1-7-8(6-17-18(7)2)5-16-12-10(13)3-9(15)4-11(12)14/h3-4,6,16H,5H2,1-2H3.
What are the key properties of 2,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline?
2,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline has a molecular weight of 288.15 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline is sourced from PubChem (CID 83076309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).