3-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-fluoroaniline

C14H11FN2OS — CID 107349771

IUPAC3-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-fluoroaniline
SMILESNc1cccc(CSc2nc3ccccc3o2)c1F
InChIInChI=1S/C14H11FN2OS/c15-13-9(4-3-5-10(13)16)8-19-14-17-11-6-1-2-7-12(11)18-14/h1-7H,8,16H2
InChIKeyNDXHBXKHLPQIGF-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.84
Rot. Bonds3

About 3-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-fluoroaniline

3-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-fluoroaniline (PubChem CID 107349771) has the molecular formula C14H11FN2OS and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-fluoroaniline.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-fluoroaniline
PubChem CID107349771
Molecular FormulaC14H11FN2OS
Molecular Weight274.32 g/mol
Exact Mass274.06
IUPAC Name3-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-fluoroaniline
SMILESNc1cccc(CSc2nc3ccccc3o2)c1F
InChIInChI=1S/C14H11FN2OS/c15-13-9(4-3-5-10(13)16)8-19-14-17-11-6-1-2-7-12(11)18-14/h1-7H,8,16H2
InChIKeyNDXHBXKHLPQIGF-UHFFFAOYSA-N
XLogP3.84
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,3-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-6-amine
CID 61358883
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-chloroaniline
CID 79583234
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,3-benzoxazole
CID 851419
2-fluoro-3-(phenylsulfanylmethyl)aniline
CID 107349748
2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-benzoxazole
CID 4073218
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(4-fluorophenyl)benzamide
CID 26915518
3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-ethoxyaniline
CID 43260334
3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1H-pyrrole-2,5-diol
CID 54302392
4-(1,3-benzoxazol-2-ylsulfanylmethyl)pyridin-2-amine
CID 62467489
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-methoxy-N-methylbenzamide
CID 78776162
2-[(3-methylphenyl)methylsulfanyl]-1,3-benzoxazole
CID 4299873
2-fluoro-3-(pyridin-4-ylsulfanylmethyl)aniline
CID 107349838

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-fluoroaniline?
The IUPAC name of 3-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-fluoroaniline (CID 107349771) is 3-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-fluoroaniline.
What is the SMILES notation for 3-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-fluoroaniline?
The canonical SMILES for 3-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-fluoroaniline is Nc1cccc(CSc2nc3ccccc3o2)c1F.
What is the InChIKey of 3-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-fluoroaniline?
The InChIKey is NDXHBXKHLPQIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2OS/c15-13-9(4-3-5-10(13)16)8-19-14-17-11-6-1-2-7-12(11)18-14/h1-7H,8,16H2.
What are the key properties of 3-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-fluoroaniline?
3-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-fluoroaniline has a molecular weight of 274.32 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-fluoroaniline is sourced from PubChem (CID 107349771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).