N-[[2-(difluoromethoxy)phenyl]methyl]-5-methylthiolan-3-amine

C13H17F2NOS — CID 79942525

IUPACN-[[2-(difluoromethoxy)phenyl]methyl]-5-methylthiolan-3-amine
SMILESCC1CC(NCc2ccccc2OC(F)F)CS1
InChIInChI=1S/C13H17F2NOS/c1-9-6-11(8-18-9)16-7-10-4-2-3-5-12(10)17-13(14)15/h2-5,9,11,13,16H,6-8H2,1H3
InChIKeyZFTJDOUUZNOCNQ-UHFFFAOYSA-N
MW273.35 g/mol
LogP3.27
Rot. Bonds5

About N-[[2-(difluoromethoxy)phenyl]methyl]-5-methylthiolan-3-amine

N-[[2-(difluoromethoxy)phenyl]methyl]-5-methylthiolan-3-amine (PubChem CID 79942525) has the molecular formula C13H17F2NOS and a molecular weight of 273.35 g/mol. Its IUPAC name is N-[[2-(difluoromethoxy)phenyl]methyl]-5-methylthiolan-3-amine.

Molecular Properties

Compound NameN-[[2-(difluoromethoxy)phenyl]methyl]-5-methylthiolan-3-amine
PubChem CID79942525
Molecular FormulaC13H17F2NOS
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC NameN-[[2-(difluoromethoxy)phenyl]methyl]-5-methylthiolan-3-amine
SMILESCC1CC(NCc2ccccc2OC(F)F)CS1
InChIInChI=1S/C13H17F2NOS/c1-9-6-11(8-18-9)16-7-10-4-2-3-5-12(10)17-13(14)15/h2-5,9,11,13,16H,6-8H2,1H3
InChIKeyZFTJDOUUZNOCNQ-UHFFFAOYSA-N
XLogP3.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-(difluoromethoxy)phenyl]methyl]-3-propan-2-ylcyclobutan-1-amine
CID 103560901
N-[2-(difluoromethoxy)phenyl]-5-methylthiolan-3-amine
CID 79941506
5-methyl-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]thiolan-3-amine
CID 79950310
N-[[2-(difluoromethoxy)phenyl]methyl]-2-methylcyclopentan-1-amine
CID 63277687
N-[(2,4-dimethoxyphenyl)methyl]-5-methylthiolan-3-amine
CID 79949733
1-[2-(difluoromethoxy)phenyl]-N-methoxymethanamine
CID 115280691
N-[(5-bromo-2-fluorophenyl)methyl]-5-methylthiolan-3-amine
CID 79949958
2-cyclopropyl-N-[[2-(difluoromethoxy)phenyl]methyl]propan-1-amine
CID 115592704
3-methyl-N-[(2-propan-2-yloxyphenyl)methyl]cyclohexan-1-amine
CID 43432544
1-cyclobutyl-N-[[2-(difluoromethoxy)phenyl]methyl]methanamine
CID 43298345
3-[[2-(difluoromethoxy)phenyl]methylamino]oxolan-2-one
CID 43824124
N-[[2-(difluoromethoxy)phenyl]methyl]-1-(2-methylcyclohexyl)methanamine
CID 63456082

Frequently Asked Questions

What is the IUPAC name of N-[[2-(difluoromethoxy)phenyl]methyl]-5-methylthiolan-3-amine?
The IUPAC name of N-[[2-(difluoromethoxy)phenyl]methyl]-5-methylthiolan-3-amine (CID 79942525) is N-[[2-(difluoromethoxy)phenyl]methyl]-5-methylthiolan-3-amine.
What is the SMILES notation for N-[[2-(difluoromethoxy)phenyl]methyl]-5-methylthiolan-3-amine?
The canonical SMILES for N-[[2-(difluoromethoxy)phenyl]methyl]-5-methylthiolan-3-amine is CC1CC(NCc2ccccc2OC(F)F)CS1.
What is the InChIKey of N-[[2-(difluoromethoxy)phenyl]methyl]-5-methylthiolan-3-amine?
The InChIKey is ZFTJDOUUZNOCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NOS/c1-9-6-11(8-18-9)16-7-10-4-2-3-5-12(10)17-13(14)15/h2-5,9,11,13,16H,6-8H2,1H3.
What are the key properties of N-[[2-(difluoromethoxy)phenyl]methyl]-5-methylthiolan-3-amine?
N-[[2-(difluoromethoxy)phenyl]methyl]-5-methylthiolan-3-amine has a molecular weight of 273.35 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(difluoromethoxy)phenyl]methyl]-5-methylthiolan-3-amine is sourced from PubChem (CID 79942525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).