2-[(2,4-difluorophenyl)sulfanylmethyl]-1,3-benzoxazol-5-amine

C14H10F2N2OS — CID 79971254

IUPAC2-[(2,4-difluorophenyl)sulfanylmethyl]-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(CSc3ccc(F)cc3F)nc2c1
InChIInChI=1S/C14H10F2N2OS/c15-8-1-4-13(10(16)5-8)20-7-14-18-11-6-9(17)2-3-12(11)19-14/h1-6H,7,17H2
InChIKeyLWQYGDUPEOILEI-UHFFFAOYSA-N
MW292.31 g/mol
LogP3.98
Rot. Bonds3

About 2-[(2,4-difluorophenyl)sulfanylmethyl]-1,3-benzoxazol-5-amine

2-[(2,4-difluorophenyl)sulfanylmethyl]-1,3-benzoxazol-5-amine (PubChem CID 79971254) has the molecular formula C14H10F2N2OS and a molecular weight of 292.31 g/mol. Its IUPAC name is 2-[(2,4-difluorophenyl)sulfanylmethyl]-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-[(2,4-difluorophenyl)sulfanylmethyl]-1,3-benzoxazol-5-amine
PubChem CID79971254
Molecular FormulaC14H10F2N2OS
Molecular Weight292.31 g/mol
Exact Mass292.05
IUPAC Name2-[(2,4-difluorophenyl)sulfanylmethyl]-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(CSc3ccc(F)cc3F)nc2c1
InChIInChI=1S/C14H10F2N2OS/c15-8-1-4-13(10(16)5-8)20-7-14-18-11-6-9(17)2-3-12(11)19-14/h1-6H,7,17H2
InChIKeyLWQYGDUPEOILEI-UHFFFAOYSA-N
XLogP3.98
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[(2,4-difluorophenyl)sulfanylmethyl]-1,3-benzoxazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-methylphenyl)sulfanylmethyl]-1,3-benzoxazol-5-amine
CID 79972347
2-[(2,4-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
CID 62197389
4-(1,3-benzoxazol-2-ylmethylsulfanyl)-3-bromoaniline
CID 82841096
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazol-5-amine
CID 79971087
2-[(5-fluoro-2-methylphenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
CID 105374675
2-(pentylsulfanylmethyl)-1,3-benzoxazol-5-amine
CID 107748465
4-[(2-bromo-5-fluorophenyl)methylsulfanyl]-3-fluoroaniline
CID 43303356
1-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylpropan-2-amine
CID 64792869
2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-1,3-benzoxazol-5-amine
CID 79960380
2-[(3-chloro-2-fluorophenoxy)methyl]-1,3-benzoxazol-5-amine
CID 116688745
2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
CID 79708840
2-(1,3-benzoxazol-2-ylmethylsulfanyl)-5-chloroaniline
CID 43251027

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluorophenyl)sulfanylmethyl]-1,3-benzoxazol-5-amine?
The IUPAC name of 2-[(2,4-difluorophenyl)sulfanylmethyl]-1,3-benzoxazol-5-amine (CID 79971254) is 2-[(2,4-difluorophenyl)sulfanylmethyl]-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-[(2,4-difluorophenyl)sulfanylmethyl]-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-[(2,4-difluorophenyl)sulfanylmethyl]-1,3-benzoxazol-5-amine is Nc1ccc2oc(CSc3ccc(F)cc3F)nc2c1.
What is the InChIKey of 2-[(2,4-difluorophenyl)sulfanylmethyl]-1,3-benzoxazol-5-amine?
The InChIKey is LWQYGDUPEOILEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N2OS/c15-8-1-4-13(10(16)5-8)20-7-14-18-11-6-9(17)2-3-12(11)19-14/h1-6H,7,17H2.
What are the key properties of 2-[(2,4-difluorophenyl)sulfanylmethyl]-1,3-benzoxazol-5-amine?
2-[(2,4-difluorophenyl)sulfanylmethyl]-1,3-benzoxazol-5-amine has a molecular weight of 292.31 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluorophenyl)sulfanylmethyl]-1,3-benzoxazol-5-amine is sourced from PubChem (CID 79971254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).