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

C14H20FNS — CID 80622510

IUPACN-[(4-fluoro-3-methylphenyl)-(thiolan-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(F)c(C)c1)C1CCCS1
InChIInChI=1S/C14H20FNS/c1-3-16-14(13-5-4-8-17-13)11-6-7-12(15)10(2)9-11/h6-7,9,13-14,16H,3-5,8H2,1-2H3
InChIKeyFSUDJMAVAVRELN-UHFFFAOYSA-N
MW253.39 g/mol
LogP3.68
Rot. Bonds4

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

N-[(4-fluoro-3-methylphenyl)-(thiolan-2-yl)methyl]ethanamine (PubChem CID 80622510) has the molecular formula C14H20FNS and a molecular weight of 253.39 g/mol. Its IUPAC name is N-[(4-fluoro-3-methylphenyl)-(thiolan-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-fluoro-3-methylphenyl)-(thiolan-2-yl)methyl]ethanamine
PubChem CID80622510
Molecular FormulaC14H20FNS
Molecular Weight253.39 g/mol
Exact Mass253.13
IUPAC NameN-[(4-fluoro-3-methylphenyl)-(thiolan-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(F)c(C)c1)C1CCCS1
InChIInChI=1S/C14H20FNS/c1-3-16-14(13-5-4-8-17-13)11-6-7-12(15)10(2)9-11/h6-7,9,13-14,16H,3-5,8H2,1-2H3
InChIKeyFSUDJMAVAVRELN-UHFFFAOYSA-N
XLogP3.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[thiolan-2-yl-[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 80626863
N-[thiolan-2-yl-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 80622741
N-[(2,5-difluorophenyl)-(thian-2-yl)methyl]ethanamine
CID 80626288
N-[thiolan-2-yl(thiophen-3-yl)methyl]ethanamine
CID 80626981
N-[(2,4-dimethylphenyl)-(thiolan-2-yl)methyl]ethanamine
CID 80622039
N-[(2-methylphenyl)-(thiolan-2-yl)methyl]ethanamine
CID 80622267
N-[(4-fluoro-3-methylphenyl)-(oxan-3-yl)methyl]ethanamine
CID 65331655
N-[quinolin-7-yl(thiolan-2-yl)methyl]ethanamine
CID 81224734
N-[(3,5-dimethylcyclohexyl)-(4-fluoro-3-methylphenyl)methyl]ethanamine
CID 64730112
N-[(4-methyl-3-pyridinyl)-(thiolan-2-yl)methyl]ethanamine
CID 80627741
N-[(3-fluoro-5-methylphenyl)-(thiolan-2-yl)methyl]propan-1-amine
CID 80627878
N-[2,3-dihydro-1H-inden-1-yl-(4-fluoro-3-methylphenyl)methyl]ethanamine
CID 65403782

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-3-methylphenyl)-(thiolan-2-yl)methyl]ethanamine?
The IUPAC name of N-[(4-fluoro-3-methylphenyl)-(thiolan-2-yl)methyl]ethanamine (CID 80622510) is N-[(4-fluoro-3-methylphenyl)-(thiolan-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-fluoro-3-methylphenyl)-(thiolan-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-fluoro-3-methylphenyl)-(thiolan-2-yl)methyl]ethanamine is CCNC(c1ccc(F)c(C)c1)C1CCCS1.
What is the InChIKey of N-[(4-fluoro-3-methylphenyl)-(thiolan-2-yl)methyl]ethanamine?
The InChIKey is FSUDJMAVAVRELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNS/c1-3-16-14(13-5-4-8-17-13)11-6-7-12(15)10(2)9-11/h6-7,9,13-14,16H,3-5,8H2,1-2H3.
What are the key properties of N-[(4-fluoro-3-methylphenyl)-(thiolan-2-yl)methyl]ethanamine?
N-[(4-fluoro-3-methylphenyl)-(thiolan-2-yl)methyl]ethanamine has a molecular weight of 253.39 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-3-methylphenyl)-(thiolan-2-yl)methyl]ethanamine is sourced from PubChem (CID 80622510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).