2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-(trifluoromethyl)aniline

C13H13ClF3N3 — CID 43645020

IUPAC2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-(trifluoromethyl)aniline
SMILESCc1n[nH]c(C)c1CNc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C13H13ClF3N3/c1-7-9(8(2)20-19-7)6-18-12-10(13(15,16)17)4-3-5-11(12)14/h3-5,18H,6H2,1-2H3,(H,19,20)
InChIKeyDMYNXRCBJDBTBY-UHFFFAOYSA-N
MW303.71 g/mol
LogP4.31
Rot. Bonds3

About 2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-(trifluoromethyl)aniline

2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-(trifluoromethyl)aniline (PubChem CID 43645020) has the molecular formula C13H13ClF3N3 and a molecular weight of 303.71 g/mol. Its IUPAC name is 2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-(trifluoromethyl)aniline
PubChem CID43645020
Molecular FormulaC13H13ClF3N3
Molecular Weight303.71 g/mol
Exact Mass303.08
IUPAC Name2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-(trifluoromethyl)aniline
SMILESCc1n[nH]c(C)c1CNc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C13H13ClF3N3/c1-7-9(8(2)20-19-7)6-18-12-10(13(15,16)17)4-3-5-11(12)14/h3-5,18H,6H2,1-2H3,(H,19,20)
InChIKeyDMYNXRCBJDBTBY-UHFFFAOYSA-N
XLogP4.31
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.71
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-(trifluoromethyl)aniline?
The IUPAC name of 2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-(trifluoromethyl)aniline (CID 43645020) is 2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-(trifluoromethyl)aniline.
What is the SMILES notation for 2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-(trifluoromethyl)aniline?
The canonical SMILES for 2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-(trifluoromethyl)aniline is Cc1n[nH]c(C)c1CNc1c(Cl)cccc1C(F)(F)F.
What is the InChIKey of 2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-(trifluoromethyl)aniline?
The InChIKey is DMYNXRCBJDBTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3/c1-7-9(8(2)20-19-7)6-18-12-10(13(15,16)17)4-3-5-11(12)14/h3-5,18H,6H2,1-2H3,(H,19,20).
What are the key properties of 2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-(trifluoromethyl)aniline?
2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-(trifluoromethyl)aniline has a molecular weight of 303.71 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-(trifluoromethyl)aniline is sourced from PubChem (CID 43645020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).