2-(2,2-difluoroethoxy)-N-[(1-methylpyrazol-4-yl)methyl]aniline

C13H15F2N3O — CID 71917733

IUPAC2-(2,2-difluoroethoxy)-N-[(1-methylpyrazol-4-yl)methyl]aniline
SMILESCn1cc(CNc2ccccc2OCC(F)F)cn1
InChIInChI=1S/C13H15F2N3O/c1-18-8-10(7-17-18)6-16-11-4-2-3-5-12(11)19-9-13(14)15/h2-5,7-8,13,16H,6,9H2,1H3
InChIKeyTZNHVXPHPBHAGH-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.68
Rot. Bonds6

About 2-(2,2-difluoroethoxy)-N-[(1-methylpyrazol-4-yl)methyl]aniline

2-(2,2-difluoroethoxy)-N-[(1-methylpyrazol-4-yl)methyl]aniline (PubChem CID 71917733) has the molecular formula C13H15F2N3O and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-(2,2-difluoroethoxy)-N-[(1-methylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name2-(2,2-difluoroethoxy)-N-[(1-methylpyrazol-4-yl)methyl]aniline
PubChem CID71917733
Molecular FormulaC13H15F2N3O
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name2-(2,2-difluoroethoxy)-N-[(1-methylpyrazol-4-yl)methyl]aniline
SMILESCn1cc(CNc2ccccc2OCC(F)F)cn1
InChIInChI=1S/C13H15F2N3O/c1-18-8-10(7-17-18)6-16-11-4-2-3-5-12(11)19-9-13(14)15/h2-5,7-8,13,16H,6,9H2,1H3
InChIKeyTZNHVXPHPBHAGH-UHFFFAOYSA-N
XLogP2.68
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1-methylpyrazol-4-yl)methylamino]phenol
CID 19614710
[4-[[2-(2,2-difluoroethoxy)anilino]methyl]phenyl]methanol
CID 110006746
N-[(1-ethenylpyrazol-4-yl)methyl]-2-(2-methylpropoxy)aniline
CID 106936522
2-ethyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 28600445
2-cyclopentylsulfanyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 43737702
N-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yloxypyridin-3-amine
CID 61375775
2-[4-[[2-(difluoromethoxy)anilino]methyl]pyrazol-1-yl]ethanol
CID 64831321
2-ethylsulfonyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 43738150
2-ethoxy-N-[(1-phenylpyrazol-4-yl)methyl]aniline
CID 43823571
2-methyl-2-[2-[(1-methylpyrazol-4-yl)methylamino]phenyl]propanoic acid
CID 82539391
3-[(1-methylpyrazol-4-yl)methylamino]-2-propan-2-yloxybenzoic acid
CID 166237731
2,3-dichloro-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 28774430

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethoxy)-N-[(1-methylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 2-(2,2-difluoroethoxy)-N-[(1-methylpyrazol-4-yl)methyl]aniline (CID 71917733) is 2-(2,2-difluoroethoxy)-N-[(1-methylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 2-(2,2-difluoroethoxy)-N-[(1-methylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 2-(2,2-difluoroethoxy)-N-[(1-methylpyrazol-4-yl)methyl]aniline is Cn1cc(CNc2ccccc2OCC(F)F)cn1.
What is the InChIKey of 2-(2,2-difluoroethoxy)-N-[(1-methylpyrazol-4-yl)methyl]aniline?
The InChIKey is TZNHVXPHPBHAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O/c1-18-8-10(7-17-18)6-16-11-4-2-3-5-12(11)19-9-13(14)15/h2-5,7-8,13,16H,6,9H2,1H3.
What are the key properties of 2-(2,2-difluoroethoxy)-N-[(1-methylpyrazol-4-yl)methyl]aniline?
2-(2,2-difluoroethoxy)-N-[(1-methylpyrazol-4-yl)methyl]aniline has a molecular weight of 267.28 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethoxy)-N-[(1-methylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 71917733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).