4-(difluoromethoxy)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline

C12H12F2N2OS — CID 28781221

IUPAC4-(difluoromethoxy)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
SMILESCc1nc(CNc2ccc(OC(F)F)cc2)cs1
InChIInChI=1S/C12H12F2N2OS/c1-8-16-10(7-18-8)6-15-9-2-4-11(5-3-9)17-12(13)14/h2-5,7,12,15H,6H2,1H3
InChIKeyYBGYGCMPNZZRMV-UHFFFAOYSA-N
MW270.30 g/mol
LogP3.67
Rot. Bonds5

About 4-(difluoromethoxy)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline

4-(difluoromethoxy)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline (PubChem CID 28781221) has the molecular formula C12H12F2N2OS and a molecular weight of 270.30 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
PubChem CID28781221
Molecular FormulaC12H12F2N2OS
Molecular Weight270.30 g/mol
Exact Mass270.06
IUPAC Name4-(difluoromethoxy)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
SMILESCc1nc(CNc2ccc(OC(F)F)cc2)cs1
InChIInChI=1S/C12H12F2N2OS/c1-8-16-10(7-18-8)6-15-9-2-4-11(5-3-9)17-12(13)14/h2-5,7,12,15H,6H2,1H3
InChIKeyYBGYGCMPNZZRMV-UHFFFAOYSA-N
XLogP3.67
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 53.67
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 4-(difluoromethoxy)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline?
The IUPAC name of 4-(difluoromethoxy)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline (CID 28781221) is 4-(difluoromethoxy)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline.
What is the SMILES notation for 4-(difluoromethoxy)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline?
The canonical SMILES for 4-(difluoromethoxy)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline is Cc1nc(CNc2ccc(OC(F)F)cc2)cs1.
What is the InChIKey of 4-(difluoromethoxy)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline?
The InChIKey is YBGYGCMPNZZRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2OS/c1-8-16-10(7-18-8)6-15-9-2-4-11(5-3-9)17-12(13)14/h2-5,7,12,15H,6H2,1H3.
What are the key properties of 4-(difluoromethoxy)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline?
4-(difluoromethoxy)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline has a molecular weight of 270.30 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline is sourced from PubChem (CID 28781221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).