2-(difluoromethyl)-1-N-methyl-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,4-diamine

C13H15F2N3O — CID 63734774

IUPAC2-(difluoromethyl)-1-N-methyl-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,4-diamine
SMILESCc1cc(CN(C)c2ccc(N)cc2C(F)F)no1
InChIInChI=1S/C13H15F2N3O/c1-8-5-10(17-19-8)7-18(2)12-4-3-9(16)6-11(12)13(14)15/h3-6,13H,7,16H2,1-2H3
InChIKeyAPVBTPMMOCMYED-UHFFFAOYSA-N
MW267.28 g/mol
LogP3.14
Rot. Bonds4

About 2-(difluoromethyl)-1-N-methyl-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,4-diamine

2-(difluoromethyl)-1-N-methyl-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,4-diamine (PubChem CID 63734774) has the molecular formula C13H15F2N3O and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-(difluoromethyl)-1-N-methyl-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-(difluoromethyl)-1-N-methyl-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,4-diamine
PubChem CID63734774
Molecular FormulaC13H15F2N3O
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name2-(difluoromethyl)-1-N-methyl-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,4-diamine
SMILESCc1cc(CN(C)c2ccc(N)cc2C(F)F)no1
InChIInChI=1S/C13H15F2N3O/c1-8-5-10(17-19-8)7-18(2)12-4-3-9(16)6-11(12)13(14)15/h3-6,13H,7,16H2,1-2H3
InChIKeyAPVBTPMMOCMYED-UHFFFAOYSA-N
XLogP3.14
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-1-N-methyl-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,4-diamine?
The IUPAC name of 2-(difluoromethyl)-1-N-methyl-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,4-diamine (CID 63734774) is 2-(difluoromethyl)-1-N-methyl-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,4-diamine.
What is the SMILES notation for 2-(difluoromethyl)-1-N-methyl-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,4-diamine?
The canonical SMILES for 2-(difluoromethyl)-1-N-methyl-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,4-diamine is Cc1cc(CN(C)c2ccc(N)cc2C(F)F)no1.
What is the InChIKey of 2-(difluoromethyl)-1-N-methyl-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,4-diamine?
The InChIKey is APVBTPMMOCMYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O/c1-8-5-10(17-19-8)7-18(2)12-4-3-9(16)6-11(12)13(14)15/h3-6,13H,7,16H2,1-2H3.
What are the key properties of 2-(difluoromethyl)-1-N-methyl-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,4-diamine?
2-(difluoromethyl)-1-N-methyl-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,4-diamine has a molecular weight of 267.28 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-1-N-methyl-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,4-diamine is sourced from PubChem (CID 63734774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).