1-[4-(difluoromethoxy)phenyl]-N-(1,4-dithian-2-ylmethyl)ethanamine

C14H19F2NOS2 — CID 115727418

IUPAC1-[4-(difluoromethoxy)phenyl]-N-(1,4-dithian-2-ylmethyl)ethanamine
SMILESCC(NCC1CSCCS1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C14H19F2NOS2/c1-10(17-8-13-9-19-6-7-20-13)11-2-4-12(5-3-11)18-14(15)16/h2-5,10,13-14,17H,6-9H2,1H3
InChIKeySURIYDZMQANXSL-UHFFFAOYSA-N
MW319.44 g/mol
LogP3.79
Rot. Bonds6

About 1-[4-(difluoromethoxy)phenyl]-N-(1,4-dithian-2-ylmethyl)ethanamine

1-[4-(difluoromethoxy)phenyl]-N-(1,4-dithian-2-ylmethyl)ethanamine (PubChem CID 115727418) has the molecular formula C14H19F2NOS2 and a molecular weight of 319.44 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-N-(1,4-dithian-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-N-(1,4-dithian-2-ylmethyl)ethanamine
PubChem CID115727418
Molecular FormulaC14H19F2NOS2
Molecular Weight319.44 g/mol
Exact Mass319.09
IUPAC Name1-[4-(difluoromethoxy)phenyl]-N-(1,4-dithian-2-ylmethyl)ethanamine
SMILESCC(NCC1CSCCS1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C14H19F2NOS2/c1-10(17-8-13-9-19-6-7-20-13)11-2-4-12(5-3-11)18-14(15)16/h2-5,10,13-14,17H,6-9H2,1H3
InChIKeySURIYDZMQANXSL-UHFFFAOYSA-N
XLogP3.79
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.44
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,4-dithian-2-ylmethyl)-1-(3-fluoro-4-methylphenyl)ethanamine
CID 115727305
N-(1,4-dithian-2-ylmethyl)-1-(4-imidazol-1-ylphenyl)ethanamine
CID 115727375
1-(3-chlorophenyl)-N-(1,4-dithian-2-ylmethyl)ethanamine
CID 113262624
N-(1,4-dithian-2-ylmethyl)-1-pyridin-3-ylethanamine
CID 115886460
1-[4-(difluoromethoxy)phenyl]-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine
CID 81043346
3-(difluoromethoxy)-N-[[(2S)-1,4-dithian-2-yl]methyl]benzamide
CID 124609151
1-(4-chlorophenyl)-N-(1,4-dithian-2-ylmethyl)propan-1-amine
CID 115727444
1-[4-(difluoromethoxy)phenyl]-N-(2-ethoxyethyl)ethanamine
CID 43590705
3-[1-[4-(difluoromethoxy)phenyl]ethylamino]-2-methylpropan-1-ol
CID 65031608
[1-[[1-[4-(difluoromethoxy)phenyl]ethylamino]methyl]cyclopentyl]methanol
CID 115358503
1-cyclopropyl-N-(1,4-dithian-2-ylmethyl)-2-methylpropan-1-amine
CID 115727439
N'-[1-[4-(difluoromethoxy)phenyl]ethyl]butane-1,4-diamine
CID 60895427

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-N-(1,4-dithian-2-ylmethyl)ethanamine?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-N-(1,4-dithian-2-ylmethyl)ethanamine (CID 115727418) is 1-[4-(difluoromethoxy)phenyl]-N-(1,4-dithian-2-ylmethyl)ethanamine.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-N-(1,4-dithian-2-ylmethyl)ethanamine?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-N-(1,4-dithian-2-ylmethyl)ethanamine is CC(NCC1CSCCS1)c1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-N-(1,4-dithian-2-ylmethyl)ethanamine?
The InChIKey is SURIYDZMQANXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NOS2/c1-10(17-8-13-9-19-6-7-20-13)11-2-4-12(5-3-11)18-14(15)16/h2-5,10,13-14,17H,6-9H2,1H3.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-N-(1,4-dithian-2-ylmethyl)ethanamine?
1-[4-(difluoromethoxy)phenyl]-N-(1,4-dithian-2-ylmethyl)ethanamine has a molecular weight of 319.44 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-N-(1,4-dithian-2-ylmethyl)ethanamine is sourced from PubChem (CID 115727418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).