N-[(4-fluoro-2-methylphenyl)methyl]-1-(thiolan-3-yl)methanamine

C13H18FNS — CID 107295164

IUPACN-[(4-fluoro-2-methylphenyl)methyl]-1-(thiolan-3-yl)methanamine
SMILESCc1cc(F)ccc1CNCC1CCSC1
InChIInChI=1S/C13H18FNS/c1-10-6-13(14)3-2-12(10)8-15-7-11-4-5-16-9-11/h2-3,6,11,15H,4-5,7-9H2,1H3
InChIKeyODEODUDLVLSYDF-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.98
Rot. Bonds4

About N-[(4-fluoro-2-methylphenyl)methyl]-1-(thiolan-3-yl)methanamine

N-[(4-fluoro-2-methylphenyl)methyl]-1-(thiolan-3-yl)methanamine (PubChem CID 107295164) has the molecular formula C13H18FNS and a molecular weight of 239.36 g/mol. Its IUPAC name is N-[(4-fluoro-2-methylphenyl)methyl]-1-(thiolan-3-yl)methanamine.

Molecular Properties

Compound NameN-[(4-fluoro-2-methylphenyl)methyl]-1-(thiolan-3-yl)methanamine
PubChem CID107295164
Molecular FormulaC13H18FNS
Molecular Weight239.36 g/mol
Exact Mass239.11
IUPAC NameN-[(4-fluoro-2-methylphenyl)methyl]-1-(thiolan-3-yl)methanamine
SMILESCc1cc(F)ccc1CNCC1CCSC1
InChIInChI=1S/C13H18FNS/c1-10-6-13(14)3-2-12(10)8-15-7-11-4-5-16-9-11/h2-3,6,11,15H,4-5,7-9H2,1H3
InChIKeyODEODUDLVLSYDF-UHFFFAOYSA-N
XLogP2.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2,5-difluorophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107132101
4-[(thiolan-3-ylmethylamino)methyl]benzene-1,3-diol
CID 107295244
N-[(4-fluoro-2-methylphenyl)methyl]-1-(oxolan-3-yl)methanamine
CID 62134262
N-[(5-bromo-2-fluorophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107131948
1-(thiolan-3-yl)-N-[(2,4,6-trimethylphenyl)methyl]methanamine
CID 107166073
1-(4-fluoro-2-methylphenyl)-3-(thian-4-yl)propan-2-ol
CID 105131232
4-fluoro-2-methyl-N-(thian-4-ylmethyl)benzamide
CID 115745605
2-(4-fluorophenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107131138
1-(1,1-dioxothiolan-2-yl)-N-[(4-fluoro-2-methylphenyl)methyl]methanamine
CID 81038538
N-ethyl-2-(4-fluoro-2-methylphenyl)-1-(thiolan-3-yl)ethanamine
CID 105188273
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107166210
3-bromo-4-[(thiolan-3-ylmethylamino)methyl]benzoic acid
CID 107297022

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-2-methylphenyl)methyl]-1-(thiolan-3-yl)methanamine?
The IUPAC name of N-[(4-fluoro-2-methylphenyl)methyl]-1-(thiolan-3-yl)methanamine (CID 107295164) is N-[(4-fluoro-2-methylphenyl)methyl]-1-(thiolan-3-yl)methanamine.
What is the SMILES notation for N-[(4-fluoro-2-methylphenyl)methyl]-1-(thiolan-3-yl)methanamine?
The canonical SMILES for N-[(4-fluoro-2-methylphenyl)methyl]-1-(thiolan-3-yl)methanamine is Cc1cc(F)ccc1CNCC1CCSC1.
What is the InChIKey of N-[(4-fluoro-2-methylphenyl)methyl]-1-(thiolan-3-yl)methanamine?
The InChIKey is ODEODUDLVLSYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNS/c1-10-6-13(14)3-2-12(10)8-15-7-11-4-5-16-9-11/h2-3,6,11,15H,4-5,7-9H2,1H3.
What are the key properties of N-[(4-fluoro-2-methylphenyl)methyl]-1-(thiolan-3-yl)methanamine?
N-[(4-fluoro-2-methylphenyl)methyl]-1-(thiolan-3-yl)methanamine has a molecular weight of 239.36 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-2-methylphenyl)methyl]-1-(thiolan-3-yl)methanamine is sourced from PubChem (CID 107295164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).