[(3S)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propyl]-[(1S)-1-thiophen-2-ylethyl]azanium

C22H25FNOS+ — CID 2043186

IUPAC[(3S)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propyl]-[(1S)-1-thiophen-2-ylethyl]azanium
SMILESCOc1ccc([C@H](CC[NH2+][C@@H](C)c2cccs2)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H24FNOS/c1-16(22-4-3-15-26-22)24-14-13-21(17-5-9-19(23)10-6-17)18-7-11-20(25-2)12-8-18/h3-12,15-16,21,24H,13-14H2,1-2H3/p+1/t16-,21+/m0/s1
InChIKeyDHVFCGXMEZIXNM-HRAATJIYSA-O
MW370.51 g/mol
LogP4.74
Rot. Bonds8

About [(3S)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propyl]-[(1S)-1-thiophen-2-ylethyl]azanium

[(3S)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propyl]-[(1S)-1-thiophen-2-ylethyl]azanium (PubChem CID 2043186) has the molecular formula C22H25FNOS+ and a molecular weight of 370.51 g/mol. Its IUPAC name is [(3S)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propyl]-[(1S)-1-thiophen-2-ylethyl]azanium.

Molecular Properties

Compound Name[(3S)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propyl]-[(1S)-1-thiophen-2-ylethyl]azanium
PubChem CID2043186
Molecular FormulaC22H25FNOS+
Molecular Weight370.51 g/mol
Exact Mass370.16
IUPAC Name[(3S)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propyl]-[(1S)-1-thiophen-2-ylethyl]azanium
SMILESCOc1ccc([C@H](CC[NH2+][C@@H](C)c2cccs2)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H24FNOS/c1-16(22-4-3-15-26-22)24-14-13-21(17-5-9-19(23)10-6-17)18-7-11-20(25-2)12-8-18/h3-12,15-16,21,24H,13-14H2,1-2H3/p+1/t16-,21+/m0/s1
InChIKeyDHVFCGXMEZIXNM-HRAATJIYSA-O
XLogP4.74
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.51
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-N-[(2-methoxy-5-thiophen-3-ylphenyl)methyl]-2-phenylpiperidin-3-amine
CID 10714695
[(4-Methoxyphenyl)methyl][1-(thiophen-2-yl)propan-2-yl]amine
CID 4868415
[2-(3,4-Dimethoxyphenyl)ethyl][(3-methylthiophen-2-yl)methyl]amine hydrochloride
CID 6458577
2-methyl-N-[[4-(thiophen-2-ylmethoxy)phenyl]methyl]propan-2-amine;hydrochloride
CID 6460614
N-[2-[4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]-1-thiophen-2-ylethanamine
CID 3706223
((2-Methoxyphenyl)methyl)((thiophen-2-yl)methyl)amine
CID 2115238
N-[2-(2-thienylmethoxy)benzyl]cyclohexanamine hydrochloride
CID 2942144
[3-(Benzyloxy)benzyl](2-thienylmethyl)amine hydrochloride
CID 2959648
[4-(Benzyloxy)benzyl](2-thienylmethyl)amine hydrochloride
CID 2960752
1-(2-methoxyphenyl)-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
CID 6461550
N-(2-fluoroethyl)-4-(5-(4-methoxyphenyl)thiophen-2-yl)benzenamine
CID 44408848
(S)-2-((4-(4-(thiophen-3-yl)benzyl)phenoxy)methyl)piperidine
CID 46888239

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propyl]-[(1S)-1-thiophen-2-ylethyl]azanium?
The IUPAC name of [(3S)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propyl]-[(1S)-1-thiophen-2-ylethyl]azanium (CID 2043186) is [(3S)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propyl]-[(1S)-1-thiophen-2-ylethyl]azanium.
What is the SMILES notation for [(3S)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propyl]-[(1S)-1-thiophen-2-ylethyl]azanium?
The canonical SMILES for [(3S)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propyl]-[(1S)-1-thiophen-2-ylethyl]azanium is COc1ccc([C@H](CC[NH2+][C@@H](C)c2cccs2)c2ccc(F)cc2)cc1.
What is the InChIKey of [(3S)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propyl]-[(1S)-1-thiophen-2-ylethyl]azanium?
The InChIKey is DHVFCGXMEZIXNM-HRAATJIYSA-O. The full InChI is InChI=1S/C22H24FNOS/c1-16(22-4-3-15-26-22)24-14-13-21(17-5-9-19(23)10-6-17)18-7-11-20(25-2)12-8-18/h3-12,15-16,21,24H,13-14H2,1-2H3/p+1/t16-,21+/m0/s1.
What are the key properties of [(3S)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propyl]-[(1S)-1-thiophen-2-ylethyl]azanium?
[(3S)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propyl]-[(1S)-1-thiophen-2-ylethyl]azanium has a molecular weight of 370.51 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propyl]-[(1S)-1-thiophen-2-ylethyl]azanium is sourced from PubChem (CID 2043186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).