3-chloro-4-(difluoromethoxy)-N-[(1-ethylpyrazol-4-yl)methyl]aniline

C13H14ClF2N3O — CID 103817785

IUPAC3-chloro-4-(difluoromethoxy)-N-[(1-ethylpyrazol-4-yl)methyl]aniline
SMILESCCn1cc(CNc2ccc(OC(F)F)c(Cl)c2)cn1
InChIInChI=1S/C13H14ClF2N3O/c1-2-19-8-9(7-18-19)6-17-10-3-4-12(11(14)5-10)20-13(15)16/h3-5,7-8,13,17H,2,6H2,1H3
InChIKeyXLWBLLPBHLNBEI-UHFFFAOYSA-N
MW301.72 g/mol
LogP3.77
Rot. Bonds6

About 3-chloro-4-(difluoromethoxy)-N-[(1-ethylpyrazol-4-yl)methyl]aniline

3-chloro-4-(difluoromethoxy)-N-[(1-ethylpyrazol-4-yl)methyl]aniline (PubChem CID 103817785) has the molecular formula C13H14ClF2N3O and a molecular weight of 301.72 g/mol. Its IUPAC name is 3-chloro-4-(difluoromethoxy)-N-[(1-ethylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-4-(difluoromethoxy)-N-[(1-ethylpyrazol-4-yl)methyl]aniline
PubChem CID103817785
Molecular FormulaC13H14ClF2N3O
Molecular Weight301.72 g/mol
Exact Mass301.08
IUPAC Name3-chloro-4-(difluoromethoxy)-N-[(1-ethylpyrazol-4-yl)methyl]aniline
SMILESCCn1cc(CNc2ccc(OC(F)F)c(Cl)c2)cn1
InChIInChI=1S/C13H14ClF2N3O/c1-2-19-8-9(7-18-19)6-17-10-3-4-12(11(14)5-10)20-13(15)16/h3-5,7-8,13,17H,2,6H2,1H3
InChIKeyXLWBLLPBHLNBEI-UHFFFAOYSA-N
XLogP3.77
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.72
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(difluoromethoxy)-N-[(1-ethylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 3-chloro-4-(difluoromethoxy)-N-[(1-ethylpyrazol-4-yl)methyl]aniline (CID 103817785) is 3-chloro-4-(difluoromethoxy)-N-[(1-ethylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-4-(difluoromethoxy)-N-[(1-ethylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 3-chloro-4-(difluoromethoxy)-N-[(1-ethylpyrazol-4-yl)methyl]aniline is CCn1cc(CNc2ccc(OC(F)F)c(Cl)c2)cn1.
What is the InChIKey of 3-chloro-4-(difluoromethoxy)-N-[(1-ethylpyrazol-4-yl)methyl]aniline?
The InChIKey is XLWBLLPBHLNBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF2N3O/c1-2-19-8-9(7-18-19)6-17-10-3-4-12(11(14)5-10)20-13(15)16/h3-5,7-8,13,17H,2,6H2,1H3.
What are the key properties of 3-chloro-4-(difluoromethoxy)-N-[(1-ethylpyrazol-4-yl)methyl]aniline?
3-chloro-4-(difluoromethoxy)-N-[(1-ethylpyrazol-4-yl)methyl]aniline has a molecular weight of 301.72 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(difluoromethoxy)-N-[(1-ethylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 103817785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).