(1S)-N-(dithiophen-2-ylmethyl)-1-(3-fluorophenyl)ethanamine

C17H16FNS2 — CID 81353521

IUPAC(1S)-N-(dithiophen-2-ylmethyl)-1-(3-fluorophenyl)ethanamine
SMILESC[C@H](NC(c1cccs1)c1cccs1)c1cccc(F)c1
InChIInChI=1S/C17H16FNS2/c1-12(13-5-2-6-14(18)11-13)19-17(15-7-3-9-20-15)16-8-4-10-21-16/h2-12,17,19H,1H3/t12-/m0/s1
InChIKeyGTQSRZZFNQGOBJ-LBPRGKRZSA-N
MW317.45 g/mol
LogP5.39
Rot. Bonds5

About (1S)-N-(dithiophen-2-ylmethyl)-1-(3-fluorophenyl)ethanamine

(1S)-N-(dithiophen-2-ylmethyl)-1-(3-fluorophenyl)ethanamine (PubChem CID 81353521) has the molecular formula C17H16FNS2 and a molecular weight of 317.45 g/mol. Its IUPAC name is (1S)-N-(dithiophen-2-ylmethyl)-1-(3-fluorophenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-(dithiophen-2-ylmethyl)-1-(3-fluorophenyl)ethanamine
PubChem CID81353521
Molecular FormulaC17H16FNS2
Molecular Weight317.45 g/mol
Exact Mass317.07
IUPAC Name(1S)-N-(dithiophen-2-ylmethyl)-1-(3-fluorophenyl)ethanamine
SMILESC[C@H](NC(c1cccs1)c1cccs1)c1cccc(F)c1
InChIInChI=1S/C17H16FNS2/c1-12(13-5-2-6-14(18)11-13)19-17(15-7-3-9-20-15)16-8-4-10-21-16/h2-12,17,19H,1H3/t12-/m0/s1
InChIKeyGTQSRZZFNQGOBJ-LBPRGKRZSA-N
XLogP5.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.45
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[1-(3,4-difluorophenyl)ethylamino]-thiophen-2-ylmethyl]aniline
CID 18334203
ethane;N-[1-(3-fluorophenyl)ethyl]propan-2-amine
CID 170709234
1-(4-fluorophenyl)-N-[(1S)-1-(3-fluorophenyl)ethyl]ethanamine
CID 81364880
1-(3-fluorophenyl)-N-[1-(3-methylthiophen-2-yl)ethyl]ethanamine
CID 63993212
N-[1-(3-fluorophenyl)ethyl]-2,6-dimethylheptan-4-amine
CID 43098837
(1R)-N-[1-(3-fluorophenyl)ethyl]-1-pyridin-4-ylethanamine
CID 81405407
(1S)-1-(4-bromophenyl)-N-(dithiophen-2-ylmethyl)ethanamine
CID 81356826
(1R)-1-(3-fluorophenyl)-N-[1-(1,3-thiazol-5-yl)ethyl]ethanamine
CID 113486927
3-fluoro-N-[(1S)-1-thiophen-2-ylethyl]benzamide
CID 7742328
(1R)-N-[1-(3,4-difluorophenyl)ethyl]-1-(3-fluorophenyl)ethanamine
CID 81368634
(1R)-1-(3-bromophenyl)-N-(1-thiophen-2-ylethyl)ethanamine
CID 81372236
N-[(1S)-1-(3-fluorophenyl)ethyl]-4-methylpentan-2-amine
CID 81364871

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(dithiophen-2-ylmethyl)-1-(3-fluorophenyl)ethanamine?
The IUPAC name of (1S)-N-(dithiophen-2-ylmethyl)-1-(3-fluorophenyl)ethanamine (CID 81353521) is (1S)-N-(dithiophen-2-ylmethyl)-1-(3-fluorophenyl)ethanamine.
What is the SMILES notation for (1S)-N-(dithiophen-2-ylmethyl)-1-(3-fluorophenyl)ethanamine?
The canonical SMILES for (1S)-N-(dithiophen-2-ylmethyl)-1-(3-fluorophenyl)ethanamine is C[C@H](NC(c1cccs1)c1cccs1)c1cccc(F)c1.
What is the InChIKey of (1S)-N-(dithiophen-2-ylmethyl)-1-(3-fluorophenyl)ethanamine?
The InChIKey is GTQSRZZFNQGOBJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H16FNS2/c1-12(13-5-2-6-14(18)11-13)19-17(15-7-3-9-20-15)16-8-4-10-21-16/h2-12,17,19H,1H3/t12-/m0/s1.
What are the key properties of (1S)-N-(dithiophen-2-ylmethyl)-1-(3-fluorophenyl)ethanamine?
(1S)-N-(dithiophen-2-ylmethyl)-1-(3-fluorophenyl)ethanamine has a molecular weight of 317.45 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(dithiophen-2-ylmethyl)-1-(3-fluorophenyl)ethanamine is sourced from PubChem (CID 81353521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).