3-chloro-4-(difluoromethoxy)-N-(pyrazin-2-ylmethyl)aniline

C12H10ClF2N3O — CID 62763227

IUPAC3-chloro-4-(difluoromethoxy)-N-(pyrazin-2-ylmethyl)aniline
SMILESFC(F)Oc1ccc(NCc2cnccn2)cc1Cl
InChIInChI=1S/C12H10ClF2N3O/c13-10-5-8(1-2-11(10)19-12(14)15)18-7-9-6-16-3-4-17-9/h1-6,12,18H,7H2
InChIKeyPDSGZUYELGVFFS-UHFFFAOYSA-N
MW285.68 g/mol
LogP3.34
Rot. Bonds5

About 3-chloro-4-(difluoromethoxy)-N-(pyrazin-2-ylmethyl)aniline

3-chloro-4-(difluoromethoxy)-N-(pyrazin-2-ylmethyl)aniline (PubChem CID 62763227) has the molecular formula C12H10ClF2N3O and a molecular weight of 285.68 g/mol. Its IUPAC name is 3-chloro-4-(difluoromethoxy)-N-(pyrazin-2-ylmethyl)aniline.

Molecular Properties

Compound Name3-chloro-4-(difluoromethoxy)-N-(pyrazin-2-ylmethyl)aniline
PubChem CID62763227
Molecular FormulaC12H10ClF2N3O
Molecular Weight285.68 g/mol
Exact Mass285.05
IUPAC Name3-chloro-4-(difluoromethoxy)-N-(pyrazin-2-ylmethyl)aniline
SMILESFC(F)Oc1ccc(NCc2cnccn2)cc1Cl
InChIInChI=1S/C12H10ClF2N3O/c13-10-5-8(1-2-11(10)19-12(14)15)18-7-9-6-16-3-4-17-9/h1-6,12,18H,7H2
InChIKeyPDSGZUYELGVFFS-UHFFFAOYSA-N
XLogP3.34
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.68
LogP ≤ 53.34
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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Related Compounds

6-(2,6-Dichlorophenoxy)pyridin-3-amine
CID 2798074
3-Chloro-4-(2-pyridylmethoxy)aniline
CID 16781212
N-[3-chloro-4-(difluoromethoxy)phenyl]pyridine-2-carboxamide
CID 2579010
3-chloro-N-ethyl-N-(1H-imidazol-5-ylmethyl)-4-(trifluoromethoxy)aniline
CID 24948643
3-chloro-N-(1H-imidazol-5-ylmethyl)-4-(trifluoromethoxy)aniline
CID 59728167
N-[3-chloro-4-(4-fluorophenoxy)phenyl]pyrazine-2-carboxamide
CID 154695918
N-[3-chloro-4-(3-fluorophenoxy)phenyl]pyrazine-2-carboxamide
CID 154695920
N-[3-chloro-4-(difluoromethoxy)phenyl]-5-methylpyrazine-2-carboxamide
CID 8893297
N-(3-chloro-4-methoxyphenyl)pyridine-2-carbothioamide
CID 14510231
1-[3-Chloro-4-(difluoromethoxy)phenyl]-3-pyridin-3-ylthiourea
CID 2467783
2-chloro-N-(4-methoxyphenyl)-5-(trifluoromethyl)pyridin-3-amine
CID 162539383
N~1~-(3-chloro-4-methoxyphenyl)-N~2~-(4-pyridinylmethyl)ethanediamide
CID 1713569

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(difluoromethoxy)-N-(pyrazin-2-ylmethyl)aniline?
The IUPAC name of 3-chloro-4-(difluoromethoxy)-N-(pyrazin-2-ylmethyl)aniline (CID 62763227) is 3-chloro-4-(difluoromethoxy)-N-(pyrazin-2-ylmethyl)aniline.
What is the SMILES notation for 3-chloro-4-(difluoromethoxy)-N-(pyrazin-2-ylmethyl)aniline?
The canonical SMILES for 3-chloro-4-(difluoromethoxy)-N-(pyrazin-2-ylmethyl)aniline is FC(F)Oc1ccc(NCc2cnccn2)cc1Cl.
What is the InChIKey of 3-chloro-4-(difluoromethoxy)-N-(pyrazin-2-ylmethyl)aniline?
The InChIKey is PDSGZUYELGVFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF2N3O/c13-10-5-8(1-2-11(10)19-12(14)15)18-7-9-6-16-3-4-17-9/h1-6,12,18H,7H2.
What are the key properties of 3-chloro-4-(difluoromethoxy)-N-(pyrazin-2-ylmethyl)aniline?
3-chloro-4-(difluoromethoxy)-N-(pyrazin-2-ylmethyl)aniline has a molecular weight of 285.68 g/mol, XLogP of 3.34, 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-(pyrazin-2-ylmethyl)aniline is sourced from PubChem (CID 62763227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).