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

C12H12ClF2N3O — CID 28622689

IUPAC3-chloro-4-(difluoromethoxy)-N-[(1-methylpyrazol-4-yl)methyl]aniline
SMILESCn1cc(CNc2ccc(OC(F)F)c(Cl)c2)cn1
InChIInChI=1S/C12H12ClF2N3O/c1-18-7-8(6-17-18)5-16-9-2-3-11(10(13)4-9)19-12(14)15/h2-4,6-7,12,16H,5H2,1H3
InChIKeyGACRLCLEVJCEAT-UHFFFAOYSA-N
MW287.70 g/mol
LogP3.29
Rot. Bonds5

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

3-chloro-4-(difluoromethoxy)-N-[(1-methylpyrazol-4-yl)methyl]aniline (PubChem CID 28622689) has the molecular formula C12H12ClF2N3O and a molecular weight of 287.70 g/mol. Its IUPAC name is 3-chloro-4-(difluoromethoxy)-N-[(1-methylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-4-(difluoromethoxy)-N-[(1-methylpyrazol-4-yl)methyl]aniline
PubChem CID28622689
Molecular FormulaC12H12ClF2N3O
Molecular Weight287.70 g/mol
Exact Mass287.06
IUPAC Name3-chloro-4-(difluoromethoxy)-N-[(1-methylpyrazol-4-yl)methyl]aniline
SMILESCn1cc(CNc2ccc(OC(F)F)c(Cl)c2)cn1
InChIInChI=1S/C12H12ClF2N3O/c1-18-7-8(6-17-18)5-16-9-2-3-11(10(13)4-9)19-12(14)15/h2-4,6-7,12,16H,5H2,1H3
InChIKeyGACRLCLEVJCEAT-UHFFFAOYSA-N
XLogP3.29
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 53.29
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-methylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 3-chloro-4-(difluoromethoxy)-N-[(1-methylpyrazol-4-yl)methyl]aniline (CID 28622689) is 3-chloro-4-(difluoromethoxy)-N-[(1-methylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-4-(difluoromethoxy)-N-[(1-methylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 3-chloro-4-(difluoromethoxy)-N-[(1-methylpyrazol-4-yl)methyl]aniline is Cn1cc(CNc2ccc(OC(F)F)c(Cl)c2)cn1.
What is the InChIKey of 3-chloro-4-(difluoromethoxy)-N-[(1-methylpyrazol-4-yl)methyl]aniline?
The InChIKey is GACRLCLEVJCEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2N3O/c1-18-7-8(6-17-18)5-16-9-2-3-11(10(13)4-9)19-12(14)15/h2-4,6-7,12,16H,5H2,1H3.
What are the key properties of 3-chloro-4-(difluoromethoxy)-N-[(1-methylpyrazol-4-yl)methyl]aniline?
3-chloro-4-(difluoromethoxy)-N-[(1-methylpyrazol-4-yl)methyl]aniline has a molecular weight of 287.70 g/mol, XLogP of 3.29, 5 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-methylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 28622689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).