1-[4-(3-fluorothiolan-3-yl)phenyl]-N-methylmethanamine

C12H16FNS — CID 84725712

IUPAC1-[4-(3-fluorothiolan-3-yl)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(C2(F)CCSC2)cc1
InChIInChI=1S/C12H16FNS/c1-14-8-10-2-4-11(5-3-10)12(13)6-7-15-9-12/h2-5,14H,6-9H2,1H3
InChIKeyNTFCUZXOIJPQHE-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.71
Rot. Bonds3

About 1-[4-(3-fluorothiolan-3-yl)phenyl]-N-methylmethanamine

1-[4-(3-fluorothiolan-3-yl)phenyl]-N-methylmethanamine (PubChem CID 84725712) has the molecular formula C12H16FNS and a molecular weight of 225.33 g/mol. Its IUPAC name is 1-[4-(3-fluorothiolan-3-yl)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-(3-fluorothiolan-3-yl)phenyl]-N-methylmethanamine
PubChem CID84725712
Molecular FormulaC12H16FNS
Molecular Weight225.33 g/mol
Exact Mass225.10
IUPAC Name1-[4-(3-fluorothiolan-3-yl)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(C2(F)CCSC2)cc1
InChIInChI=1S/C12H16FNS/c1-14-8-10-2-4-11(5-3-10)12(13)6-7-15-9-12/h2-5,14H,6-9H2,1H3
InChIKeyNTFCUZXOIJPQHE-UHFFFAOYSA-N
XLogP2.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-fluorothiolan-3-yl)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-(3-fluorothiolan-3-yl)phenyl]-N-methylmethanamine (CID 84725712) is 1-[4-(3-fluorothiolan-3-yl)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-(3-fluorothiolan-3-yl)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-(3-fluorothiolan-3-yl)phenyl]-N-methylmethanamine is CNCc1ccc(C2(F)CCSC2)cc1.
What is the InChIKey of 1-[4-(3-fluorothiolan-3-yl)phenyl]-N-methylmethanamine?
The InChIKey is NTFCUZXOIJPQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNS/c1-14-8-10-2-4-11(5-3-10)12(13)6-7-15-9-12/h2-5,14H,6-9H2,1H3.
What are the key properties of 1-[4-(3-fluorothiolan-3-yl)phenyl]-N-methylmethanamine?
1-[4-(3-fluorothiolan-3-yl)phenyl]-N-methylmethanamine has a molecular weight of 225.33 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-fluorothiolan-3-yl)phenyl]-N-methylmethanamine is sourced from PubChem (CID 84725712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).