3,5-dichloro-4-(difluoromethoxy)-N-(pyrimidin-5-ylmethyl)aniline

C12H9Cl2F2N3O — CID 62761014

IUPAC3,5-dichloro-4-(difluoromethoxy)-N-(pyrimidin-5-ylmethyl)aniline
SMILESFC(F)Oc1c(Cl)cc(NCc2cncnc2)cc1Cl
InChIInChI=1S/C12H9Cl2F2N3O/c13-9-1-8(2-10(14)11(9)20-12(15)16)19-5-7-3-17-6-18-4-7/h1-4,6,12,19H,5H2
InChIKeyTZZQCDZPSQDONE-UHFFFAOYSA-N
MW320.13 g/mol
LogP4.00
Rot. Bonds5

About 3,5-dichloro-4-(difluoromethoxy)-N-(pyrimidin-5-ylmethyl)aniline

3,5-dichloro-4-(difluoromethoxy)-N-(pyrimidin-5-ylmethyl)aniline (PubChem CID 62761014) has the molecular formula C12H9Cl2F2N3O and a molecular weight of 320.13 g/mol. Its IUPAC name is 3,5-dichloro-4-(difluoromethoxy)-N-(pyrimidin-5-ylmethyl)aniline.

Molecular Properties

Compound Name3,5-dichloro-4-(difluoromethoxy)-N-(pyrimidin-5-ylmethyl)aniline
PubChem CID62761014
Molecular FormulaC12H9Cl2F2N3O
Molecular Weight320.13 g/mol
Exact Mass319.01
IUPAC Name3,5-dichloro-4-(difluoromethoxy)-N-(pyrimidin-5-ylmethyl)aniline
SMILESFC(F)Oc1c(Cl)cc(NCc2cncnc2)cc1Cl
InChIInChI=1S/C12H9Cl2F2N3O/c13-9-1-8(2-10(14)11(9)20-12(15)16)19-5-7-3-17-6-18-4-7/h1-4,6,12,19H,5H2
InChIKeyTZZQCDZPSQDONE-UHFFFAOYSA-N
XLogP4.00
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.13
LogP ≤ 54.00
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-(pyrimidin-5-ylmethyl)aniline?
The IUPAC name of 3,5-dichloro-4-(difluoromethoxy)-N-(pyrimidin-5-ylmethyl)aniline (CID 62761014) is 3,5-dichloro-4-(difluoromethoxy)-N-(pyrimidin-5-ylmethyl)aniline.
What is the SMILES notation for 3,5-dichloro-4-(difluoromethoxy)-N-(pyrimidin-5-ylmethyl)aniline?
The canonical SMILES for 3,5-dichloro-4-(difluoromethoxy)-N-(pyrimidin-5-ylmethyl)aniline is FC(F)Oc1c(Cl)cc(NCc2cncnc2)cc1Cl.
What is the InChIKey of 3,5-dichloro-4-(difluoromethoxy)-N-(pyrimidin-5-ylmethyl)aniline?
The InChIKey is TZZQCDZPSQDONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2F2N3O/c13-9-1-8(2-10(14)11(9)20-12(15)16)19-5-7-3-17-6-18-4-7/h1-4,6,12,19H,5H2.
What are the key properties of 3,5-dichloro-4-(difluoromethoxy)-N-(pyrimidin-5-ylmethyl)aniline?
3,5-dichloro-4-(difluoromethoxy)-N-(pyrimidin-5-ylmethyl)aniline has a molecular weight of 320.13 g/mol, XLogP of 4.00, 5 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-(pyrimidin-5-ylmethyl)aniline is sourced from PubChem (CID 62761014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).