1-(thian-2-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine

C14H18F3NOS — CID 80594996

IUPAC1-(thian-2-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine
SMILESFC(F)(F)Oc1ccccc1CNCC1CCCCS1
InChIInChI=1S/C14H18F3NOS/c15-14(16,17)19-13-7-2-1-5-11(13)9-18-10-12-6-3-4-8-20-12/h1-2,5,7,12,18H,3-4,6,8-10H2
InChIKeyNIPOVWROFMDXMO-UHFFFAOYSA-N
MW305.36 g/mol
LogP3.96
Rot. Bonds5

About 1-(thian-2-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine

1-(thian-2-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine (PubChem CID 80594996) has the molecular formula C14H18F3NOS and a molecular weight of 305.36 g/mol. Its IUPAC name is 1-(thian-2-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-(thian-2-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine
PubChem CID80594996
Molecular FormulaC14H18F3NOS
Molecular Weight305.36 g/mol
Exact Mass305.11
IUPAC Name1-(thian-2-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine
SMILESFC(F)(F)Oc1ccccc1CNCC1CCCCS1
InChIInChI=1S/C14H18F3NOS/c15-14(16,17)19-13-7-2-1-5-11(13)9-18-10-12-6-3-4-8-20-12/h1-2,5,7,12,18H,3-4,6,8-10H2
InChIKeyNIPOVWROFMDXMO-UHFFFAOYSA-N
XLogP3.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methylcyclohexyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine
CID 63453619
N-(naphthalen-1-ylmethyl)-1-(thian-2-yl)methanamine
CID 80594885
1-[2-(trifluoromethoxy)phenyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine
CID 112803590
3-cyclopentyl-N-[[2-(trifluoromethoxy)phenyl]methyl]propan-1-amine
CID 106008246
methyl 2-[(thian-2-ylmethylamino)methyl]benzoate
CID 80599965
N-[(1-methylindol-3-yl)methyl]-1-(thian-2-yl)methanamine
CID 107235936
N-[(2-chloro-5-fluorophenyl)methyl]-1-(thian-2-yl)methanamine
CID 102615818
1-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclopentan-1-ol
CID 63932476
2-cyclopropyl-N-[[2-(trifluoromethoxy)phenyl]methyl]propan-1-amine
CID 115592606
3-(cyclopropylmethoxy)-N-[[2-(trifluoromethoxy)phenyl]methyl]propan-1-amine
CID 29298732
1-(2-chloroethyl)-2-(trifluoromethoxy)benzene
CID 53433961
1-(2-methylphenyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine
CID 60699442

Frequently Asked Questions

What is the IUPAC name of 1-(thian-2-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine?
The IUPAC name of 1-(thian-2-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine (CID 80594996) is 1-(thian-2-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine.
What is the SMILES notation for 1-(thian-2-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine?
The canonical SMILES for 1-(thian-2-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine is FC(F)(F)Oc1ccccc1CNCC1CCCCS1.
What is the InChIKey of 1-(thian-2-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine?
The InChIKey is NIPOVWROFMDXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NOS/c15-14(16,17)19-13-7-2-1-5-11(13)9-18-10-12-6-3-4-8-20-12/h1-2,5,7,12,18H,3-4,6,8-10H2.
What are the key properties of 1-(thian-2-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine?
1-(thian-2-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine has a molecular weight of 305.36 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thian-2-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine is sourced from PubChem (CID 80594996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).