3,4-difluoro-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]aniline

C12H10F5N3 — CID 19626174

IUPAC3,4-difluoro-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]aniline
SMILESCn1nc(C(F)(F)F)cc1CNc1ccc(F)c(F)c1
InChIInChI=1S/C12H10F5N3/c1-20-8(5-11(19-20)12(15,16)17)6-18-7-2-3-9(13)10(14)4-7/h2-5,18H,6H2,1H3
InChIKeySDOPXHPIUZYTQE-UHFFFAOYSA-N
MW291.22 g/mol
LogP3.33
Rot. Bonds3

About 3,4-difluoro-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]aniline

3,4-difluoro-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]aniline (PubChem CID 19626174) has the molecular formula C12H10F5N3 and a molecular weight of 291.22 g/mol. Its IUPAC name is 3,4-difluoro-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]aniline.

Molecular Properties

Compound Name3,4-difluoro-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]aniline
PubChem CID19626174
Molecular FormulaC12H10F5N3
Molecular Weight291.22 g/mol
Exact Mass291.08
IUPAC Name3,4-difluoro-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]aniline
SMILESCn1nc(C(F)(F)F)cc1CNc1ccc(F)c(F)c1
InChIInChI=1S/C12H10F5N3/c1-20-8(5-11(19-20)12(15,16)17)6-18-7-2-3-9(13)10(14)4-7/h2-5,18H,6H2,1H3
InChIKeySDOPXHPIUZYTQE-UHFFFAOYSA-N
XLogP3.33
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]aniline?
The IUPAC name of 3,4-difluoro-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]aniline (CID 19626174) is 3,4-difluoro-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]aniline.
What is the SMILES notation for 3,4-difluoro-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]aniline?
The canonical SMILES for 3,4-difluoro-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]aniline is Cn1nc(C(F)(F)F)cc1CNc1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluoro-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]aniline?
The InChIKey is SDOPXHPIUZYTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F5N3/c1-20-8(5-11(19-20)12(15,16)17)6-18-7-2-3-9(13)10(14)4-7/h2-5,18H,6H2,1H3.
What are the key properties of 3,4-difluoro-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]aniline?
3,4-difluoro-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]aniline has a molecular weight of 291.22 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]aniline is sourced from PubChem (CID 19626174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).