1-(1,4-dithian-2-yl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine

C12H14F3NS2 — CID 115696225

IUPAC1-(1,4-dithian-2-yl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine
SMILESFc1cc(CNCC2CSCCS2)cc(F)c1F
InChIInChI=1S/C12H14F3NS2/c13-10-3-8(4-11(14)12(10)15)5-16-6-9-7-17-1-2-18-9/h3-4,9,16H,1-2,5-7H2
InChIKeyMSIMRMVJIWRTJH-UHFFFAOYSA-N
MW293.38 g/mol
LogP3.04
Rot. Bonds4

About 1-(1,4-dithian-2-yl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine

1-(1,4-dithian-2-yl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine (PubChem CID 115696225) has the molecular formula C12H14F3NS2 and a molecular weight of 293.38 g/mol. Its IUPAC name is 1-(1,4-dithian-2-yl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,4-dithian-2-yl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine
PubChem CID115696225
Molecular FormulaC12H14F3NS2
Molecular Weight293.38 g/mol
Exact Mass293.05
IUPAC Name1-(1,4-dithian-2-yl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine
SMILESFc1cc(CNCC2CSCCS2)cc(F)c1F
InChIInChI=1S/C12H14F3NS2/c13-10-3-8(4-11(14)12(10)15)5-16-6-9-7-17-1-2-18-9/h3-4,9,16H,1-2,5-7H2
InChIKeyMSIMRMVJIWRTJH-UHFFFAOYSA-N
XLogP3.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-[(1,4-dithian-2-ylmethylamino)methyl]-2,6-difluorophenol
CID 113256943
1-(1,4-dithian-2-yl)-N-[(4-ethylphenyl)methyl]methanamine
CID 113256937
1-(1,4-dithian-2-yl)-N-[(4-methylsulfanylphenyl)methyl]methanamine
CID 115685290
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(1,4-dithian-2-yl)methanamine
CID 114165712
1-(1,4-dithian-2-yl)-N-(furan-3-ylmethyl)methanamine
CID 115696098
1-(1,4-dithian-2-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine
CID 103744771
N-[(2,5-dichlorophenyl)methyl]-1-(1,4-dithian-2-yl)methanamine
CID 115762605
N-[[4-(1,3-dioxolan-2-yl)phenyl]methyl]-1-(1,4-dithian-2-yl)methanamine
CID 126819995
1-(1,4-dithian-2-yl)-N-(1H-indol-5-ylmethyl)methanamine
CID 102912029
4-[(1,4-dithian-2-ylmethylamino)methyl]-N,N-diethylaniline
CID 115696118
3-[(1,4-dithian-2-ylmethylamino)methyl]benzamide
CID 115696182
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(1,4-dithian-2-yl)methanamine
CID 102837618

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dithian-2-yl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine?
The IUPAC name of 1-(1,4-dithian-2-yl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine (CID 115696225) is 1-(1,4-dithian-2-yl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine.
What is the SMILES notation for 1-(1,4-dithian-2-yl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine?
The canonical SMILES for 1-(1,4-dithian-2-yl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine is Fc1cc(CNCC2CSCCS2)cc(F)c1F.
What is the InChIKey of 1-(1,4-dithian-2-yl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine?
The InChIKey is MSIMRMVJIWRTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NS2/c13-10-3-8(4-11(14)12(10)15)5-16-6-9-7-17-1-2-18-9/h3-4,9,16H,1-2,5-7H2.
What are the key properties of 1-(1,4-dithian-2-yl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine?
1-(1,4-dithian-2-yl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine has a molecular weight of 293.38 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dithian-2-yl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine is sourced from PubChem (CID 115696225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).