2-fluoro-3-methyl-6-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol

C16H19FN2OS — CID 171300376

IUPAC2-fluoro-3-methyl-6-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
SMILESCc1ccc([C@@H](c2cccs2)N2CCNCC2)c(O)c1F
InChIInChI=1S/C16H19FN2OS/c1-11-4-5-12(16(20)14(11)17)15(13-3-2-10-21-13)19-8-6-18-7-9-19/h2-5,10,15,18,20H,6-9H2,1H3/t15-/m0/s1
InChIKeyWELVQCILPOYEGT-HNNXBMFYSA-N
MW306.41 g/mol
LogP2.90
Rot. Bonds3

About 2-fluoro-3-methyl-6-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol

2-fluoro-3-methyl-6-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol (PubChem CID 171300376) has the molecular formula C16H19FN2OS and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-fluoro-3-methyl-6-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol.

Molecular Properties

Compound Name2-fluoro-3-methyl-6-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
PubChem CID171300376
Molecular FormulaC16H19FN2OS
Molecular Weight306.41 g/mol
Exact Mass306.12
IUPAC Name2-fluoro-3-methyl-6-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
SMILESCc1ccc([C@@H](c2cccs2)N2CCNCC2)c(O)c1F
InChIInChI=1S/C16H19FN2OS/c1-11-4-5-12(16(20)14(11)17)15(13-3-2-10-21-13)19-8-6-18-7-9-19/h2-5,10,15,18,20H,6-9H2,1H3/t15-/m0/s1
InChIKeyWELVQCILPOYEGT-HNNXBMFYSA-N
XLogP2.90
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]benzene-1,2,3-triol
CID 171286810
2-amino-3-fluoro-6-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride
CID 171300977
5-methyl-2-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171294370
3-fluoro-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171175142
1-[(R)-(2,4-dimethylphenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171282255
1-[(S)-(2-fluoro-5-methylphenyl)-thiophen-2-ylmethyl]piperazine
CID 171175862
1-[(R)-(3-chloro-2-fluorophenyl)-thiophen-2-ylmethyl]piperazine;hydrochloride
CID 171180423
2-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride
CID 171287287
2-hydroxy-3-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile;dihydrochloride
CID 171299617
1-[(R)-thiophen-2-yl-(2,4,5-trifluorophenyl)methyl]piperazine
CID 171180610
1-[(R)-(4-methoxy-2-methylphenyl)-thiophen-2-ylmethyl]piperazine
CID 171282621
5-(diethylamino)-2-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride
CID 171272314

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methyl-6-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol?
The IUPAC name of 2-fluoro-3-methyl-6-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol (CID 171300376) is 2-fluoro-3-methyl-6-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol.
What is the SMILES notation for 2-fluoro-3-methyl-6-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol?
The canonical SMILES for 2-fluoro-3-methyl-6-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol is Cc1ccc([C@@H](c2cccs2)N2CCNCC2)c(O)c1F.
What is the InChIKey of 2-fluoro-3-methyl-6-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol?
The InChIKey is WELVQCILPOYEGT-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H19FN2OS/c1-11-4-5-12(16(20)14(11)17)15(13-3-2-10-21-13)19-8-6-18-7-9-19/h2-5,10,15,18,20H,6-9H2,1H3/t15-/m0/s1.
What are the key properties of 2-fluoro-3-methyl-6-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol?
2-fluoro-3-methyl-6-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol has a molecular weight of 306.41 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methyl-6-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol is sourced from PubChem (CID 171300376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).