N-[[3,5-difluoro-4-(oxetan-3-ylsulfanyl)phenyl]methyl]cyclopropanamine

C13H15F2NOS — CID 79333217

IUPACN-[[3,5-difluoro-4-(oxetan-3-ylsulfanyl)phenyl]methyl]cyclopropanamine
SMILESFc1cc(CNC2CC2)cc(F)c1SC1COC1
InChIInChI=1S/C13H15F2NOS/c14-11-3-8(5-16-9-1-2-9)4-12(15)13(11)18-10-6-17-7-10/h3-4,9-10,16H,1-2,5-7H2
InChIKeyPQNFMUIECRBZRL-UHFFFAOYSA-N
MW271.33 g/mol
LogP2.71
Rot. Bonds5

About N-[[3,5-difluoro-4-(oxetan-3-ylsulfanyl)phenyl]methyl]cyclopropanamine

N-[[3,5-difluoro-4-(oxetan-3-ylsulfanyl)phenyl]methyl]cyclopropanamine (PubChem CID 79333217) has the molecular formula C13H15F2NOS and a molecular weight of 271.33 g/mol. Its IUPAC name is N-[[3,5-difluoro-4-(oxetan-3-ylsulfanyl)phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3,5-difluoro-4-(oxetan-3-ylsulfanyl)phenyl]methyl]cyclopropanamine
PubChem CID79333217
Molecular FormulaC13H15F2NOS
Molecular Weight271.33 g/mol
Exact Mass271.08
IUPAC NameN-[[3,5-difluoro-4-(oxetan-3-ylsulfanyl)phenyl]methyl]cyclopropanamine
SMILESFc1cc(CNC2CC2)cc(F)c1SC1COC1
InChIInChI=1S/C13H15F2NOS/c14-11-3-8(5-16-9-1-2-9)4-12(15)13(11)18-10-6-17-7-10/h3-4,9-10,16H,1-2,5-7H2
InChIKeyPQNFMUIECRBZRL-UHFFFAOYSA-N
XLogP2.71
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.33
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3,5-difluoro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine
CID 63806013
N-[[4-(3-chlorophenyl)sulfanyl-3,5-difluorophenyl]methyl]cyclopropanamine
CID 63808973
N-[(3,5-difluoro-4-methoxyphenyl)methyl]cyclopropanamine
CID 79891880
4-[(cyclopropylamino)methyl]-2,6-difluoro-N,N-dimethylaniline
CID 63051609
N-[[3,5-difluoro-4-(oxan-3-yloxy)phenyl]methyl]cyclopropanamine
CID 107134472
N-[[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]methyl]propan-2-amine
CID 79332857
N-[[2-bromo-4-(oxetan-3-ylsulfanyl)phenyl]methyl]cyclopropanamine
CID 114061111
N-[(4-cyclopentyloxy-3,5-difluorophenyl)methyl]cyclopropanamine
CID 79891658
N-[[3,5-difluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]cyclopropanamine
CID 66371335
2-fluoro-4-[(oxetan-3-ylamino)methyl]phenol
CID 103874812
2,6-difluoro-4-[[(3-methylsulfanylcyclopentyl)amino]methyl]phenol
CID 113251438
N-[(4-cyclohexylsulfanyl-3,5-difluorophenyl)methyl]propan-1-amine
CID 63807884

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-difluoro-4-(oxetan-3-ylsulfanyl)phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[3,5-difluoro-4-(oxetan-3-ylsulfanyl)phenyl]methyl]cyclopropanamine (CID 79333217) is N-[[3,5-difluoro-4-(oxetan-3-ylsulfanyl)phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3,5-difluoro-4-(oxetan-3-ylsulfanyl)phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3,5-difluoro-4-(oxetan-3-ylsulfanyl)phenyl]methyl]cyclopropanamine is Fc1cc(CNC2CC2)cc(F)c1SC1COC1.
What is the InChIKey of N-[[3,5-difluoro-4-(oxetan-3-ylsulfanyl)phenyl]methyl]cyclopropanamine?
The InChIKey is PQNFMUIECRBZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NOS/c14-11-3-8(5-16-9-1-2-9)4-12(15)13(11)18-10-6-17-7-10/h3-4,9-10,16H,1-2,5-7H2.
What are the key properties of N-[[3,5-difluoro-4-(oxetan-3-ylsulfanyl)phenyl]methyl]cyclopropanamine?
N-[[3,5-difluoro-4-(oxetan-3-ylsulfanyl)phenyl]methyl]cyclopropanamine has a molecular weight of 271.33 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-difluoro-4-(oxetan-3-ylsulfanyl)phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 79333217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).