3,5-dichloro-4-(difluoromethoxy)-N-[(1-ethylpyrazol-4-yl)methyl]aniline

C13H13Cl2F2N3O — CID 103569348

IUPAC3,5-dichloro-4-(difluoromethoxy)-N-[(1-ethylpyrazol-4-yl)methyl]aniline
SMILESCCn1cc(CNc2cc(Cl)c(OC(F)F)c(Cl)c2)cn1
InChIInChI=1S/C13H13Cl2F2N3O/c1-2-20-7-8(6-19-20)5-18-9-3-10(14)12(11(15)4-9)21-13(16)17/h3-4,6-7,13,18H,2,5H2,1H3
InChIKeyJZAPKBHSGKJZBJ-UHFFFAOYSA-N
MW336.17 g/mol
LogP4.42
Rot. Bonds6

About 3,5-dichloro-4-(difluoromethoxy)-N-[(1-ethylpyrazol-4-yl)methyl]aniline

3,5-dichloro-4-(difluoromethoxy)-N-[(1-ethylpyrazol-4-yl)methyl]aniline (PubChem CID 103569348) has the molecular formula C13H13Cl2F2N3O and a molecular weight of 336.17 g/mol. Its IUPAC name is 3,5-dichloro-4-(difluoromethoxy)-N-[(1-ethylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3,5-dichloro-4-(difluoromethoxy)-N-[(1-ethylpyrazol-4-yl)methyl]aniline
PubChem CID103569348
Molecular FormulaC13H13Cl2F2N3O
Molecular Weight336.17 g/mol
Exact Mass335.04
IUPAC Name3,5-dichloro-4-(difluoromethoxy)-N-[(1-ethylpyrazol-4-yl)methyl]aniline
SMILESCCn1cc(CNc2cc(Cl)c(OC(F)F)c(Cl)c2)cn1
InChIInChI=1S/C13H13Cl2F2N3O/c1-2-20-7-8(6-19-20)5-18-9-3-10(14)12(11(15)4-9)21-13(16)17/h3-4,6-7,13,18H,2,5H2,1H3
InChIKeyJZAPKBHSGKJZBJ-UHFFFAOYSA-N
XLogP4.42
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.17
LogP ≤ 54.42
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 3,5-dichloro-4-(difluoromethoxy)-N-[(1-ethylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 3,5-dichloro-4-(difluoromethoxy)-N-[(1-ethylpyrazol-4-yl)methyl]aniline (CID 103569348) is 3,5-dichloro-4-(difluoromethoxy)-N-[(1-ethylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 3,5-dichloro-4-(difluoromethoxy)-N-[(1-ethylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 3,5-dichloro-4-(difluoromethoxy)-N-[(1-ethylpyrazol-4-yl)methyl]aniline is CCn1cc(CNc2cc(Cl)c(OC(F)F)c(Cl)c2)cn1.
What is the InChIKey of 3,5-dichloro-4-(difluoromethoxy)-N-[(1-ethylpyrazol-4-yl)methyl]aniline?
The InChIKey is JZAPKBHSGKJZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2F2N3O/c1-2-20-7-8(6-19-20)5-18-9-3-10(14)12(11(15)4-9)21-13(16)17/h3-4,6-7,13,18H,2,5H2,1H3.
What are the key properties of 3,5-dichloro-4-(difluoromethoxy)-N-[(1-ethylpyrazol-4-yl)methyl]aniline?
3,5-dichloro-4-(difluoromethoxy)-N-[(1-ethylpyrazol-4-yl)methyl]aniline has a molecular weight of 336.17 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(difluoromethoxy)-N-[(1-ethylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 103569348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).