2-chloro-4,6-difluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline

C13H14ClF2N3 — CID 82889594

IUPAC2-chloro-4,6-difluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
SMILESCc1nn(C)c(C)c1CNc1c(F)cc(F)cc1Cl
InChIInChI=1S/C13H14ClF2N3/c1-7-10(8(2)19(3)18-7)6-17-13-11(14)4-9(15)5-12(13)16/h4-5,17H,6H2,1-3H3
InChIKeyMGWHAGAVFMNYAY-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.58
Rot. Bonds3

About 2-chloro-4,6-difluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline

2-chloro-4,6-difluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline (PubChem CID 82889594) has the molecular formula C13H14ClF2N3 and a molecular weight of 285.73 g/mol. Its IUPAC name is 2-chloro-4,6-difluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name2-chloro-4,6-difluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
PubChem CID82889594
Molecular FormulaC13H14ClF2N3
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name2-chloro-4,6-difluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
SMILESCc1nn(C)c(C)c1CNc1c(F)cc(F)cc1Cl
InChIInChI=1S/C13H14ClF2N3/c1-7-10(8(2)19(3)18-7)6-17-13-11(14)4-9(15)5-12(13)16/h4-5,17H,6H2,1-3H3
InChIKeyMGWHAGAVFMNYAY-UHFFFAOYSA-N
XLogP3.58
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dichloro-4-fluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 103579798
3,5-difluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-2-amine
CID 112675968
4-bromo-2,6-dimethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 54863746
2-chloro-4,6-difluoro-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline
CID 83081475
N-[(2-chloro-6-fluorophenyl)methyl]-1,3,5-trimethylpyrazol-4-amine
CID 28664744
2,6-dichloro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]phenol
CID 107678888
2,5-dichloro-4-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 115755792
5-chloro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrimidin-2-amine
CID 79556372
2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-4,6-difluoroaniline
CID 83082114
2-bromo-4-fluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 28938789
2,5-dichloro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrimidin-4-amine
CID 79633437
3-chloro-5-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-2-amine
CID 78989659

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,6-difluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 2-chloro-4,6-difluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline (CID 82889594) is 2-chloro-4,6-difluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 2-chloro-4,6-difluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 2-chloro-4,6-difluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline is Cc1nn(C)c(C)c1CNc1c(F)cc(F)cc1Cl.
What is the InChIKey of 2-chloro-4,6-difluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline?
The InChIKey is MGWHAGAVFMNYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF2N3/c1-7-10(8(2)19(3)18-7)6-17-13-11(14)4-9(15)5-12(13)16/h4-5,17H,6H2,1-3H3.
What are the key properties of 2-chloro-4,6-difluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline?
2-chloro-4,6-difluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline has a molecular weight of 285.73 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,6-difluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 82889594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).