[4-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorophenyl]methanamine

C14H11FN2OS — CID 43657650

IUPAC[4-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorophenyl]methanamine
SMILESNCc1ccc(Sc2nc3ccccc3o2)c(F)c1
InChIInChI=1S/C14H11FN2OS/c15-10-7-9(8-16)5-6-13(10)19-14-17-11-3-1-2-4-12(11)18-14/h1-7H,8,16H2
InChIKeyPGLRDDPSMDYJTC-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.58
Rot. Bonds3

About [4-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorophenyl]methanamine

[4-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorophenyl]methanamine (PubChem CID 43657650) has the molecular formula C14H11FN2OS and a molecular weight of 274.32 g/mol. Its IUPAC name is [4-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorophenyl]methanamine.

Molecular Properties

Compound Name[4-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorophenyl]methanamine
PubChem CID43657650
Molecular FormulaC14H11FN2OS
Molecular Weight274.32 g/mol
Exact Mass274.06
IUPAC Name[4-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorophenyl]methanamine
SMILESNCc1ccc(Sc2nc3ccccc3o2)c(F)c1
InChIInChI=1S/C14H11FN2OS/c15-10-7-9(8-16)5-6-13(10)19-14-17-11-3-1-2-4-12(11)18-14/h1-7H,8,16H2
InChIKeyPGLRDDPSMDYJTC-UHFFFAOYSA-N
XLogP3.58
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 ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-[4-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorophenyl]ethanol
CID 78951937
[4-(1H-benzimidazol-2-ylsulfanyl)-3-fluorophenyl]methanamine
CID 43657640
[2-(1,3-benzoxazol-2-ylsulfanyl)-6-chlorophenyl]methanamine
CID 55079140
[2-(1,3-benzoxazol-2-ylsulfanyl)-4-methoxyphenyl]methanamine
CID 81304611
4-(1,3-benzoxazol-2-ylsulfanyl)chromen-2-one
CID 23962876
3-(1,3-benzoxazol-2-ylsulfanyl)butan-1-amine
CID 60915392
N-[[2-(1,3-benzoxazol-2-ylsulfanyl)-5-chlorophenyl]methyl]ethanamine
CID 114864141
4-(1,3-benzoxazol-2-ylsulfanyl)-3-chlorobenzenesulfonamide
CID 23501102
3-(1,3-benzoxazol-2-ylsulfanyl)pentan-1-amine
CID 43530609
[4-(2,5-difluorophenyl)sulfanyl-3-fluorophenyl]methanamine
CID 43657658
3-(1,3-benzoxazol-2-ylsulfanyl)-5-fluorobenzonitrile
CID 102818368
2-(1,3-benzoxazol-2-ylsulfanyl)-5-methylbenzonitrile
CID 107930936

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorophenyl]methanamine?
The IUPAC name of [4-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorophenyl]methanamine (CID 43657650) is [4-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorophenyl]methanamine.
What is the SMILES notation for [4-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorophenyl]methanamine?
The canonical SMILES for [4-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorophenyl]methanamine is NCc1ccc(Sc2nc3ccccc3o2)c(F)c1.
What is the InChIKey of [4-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorophenyl]methanamine?
The InChIKey is PGLRDDPSMDYJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2OS/c15-10-7-9(8-16)5-6-13(10)19-14-17-11-3-1-2-4-12(11)18-14/h1-7H,8,16H2.
What are the key properties of [4-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorophenyl]methanamine?
[4-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorophenyl]methanamine has a molecular weight of 274.32 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorophenyl]methanamine is sourced from PubChem (CID 43657650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).