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

C15H16ClFN2OS — CID 171302056

IUPAC6-chloro-3-fluoro-2-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
SMILESOc1c(Cl)ccc(F)c1[C@@H](c1cccs1)N1CCNCC1
InChIInChI=1S/C15H16ClFN2OS/c16-10-3-4-11(17)13(15(10)20)14(12-2-1-9-21-12)19-7-5-18-6-8-19/h1-4,9,14,18,20H,5-8H2/t14-/m1/s1
InChIKeyZAICBUFZCHNCJD-CQSZACIVSA-N
MW326.82 g/mol
LogP3.24
Rot. Bonds3

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

6-chloro-3-fluoro-2-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol (PubChem CID 171302056) has the molecular formula C15H16ClFN2OS and a molecular weight of 326.82 g/mol. Its IUPAC name is 6-chloro-3-fluoro-2-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol.

Molecular Properties

Compound Name6-chloro-3-fluoro-2-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
PubChem CID171302056
Molecular FormulaC15H16ClFN2OS
Molecular Weight326.82 g/mol
Exact Mass326.07
IUPAC Name6-chloro-3-fluoro-2-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
SMILESOc1c(Cl)ccc(F)c1[C@@H](c1cccs1)N1CCNCC1
InChIInChI=1S/C15H16ClFN2OS/c16-10-3-4-11(17)13(15(10)20)14(12-2-1-9-21-12)19-7-5-18-6-8-19/h1-4,9,14,18,20H,5-8H2/t14-/m1/s1
InChIKeyZAICBUFZCHNCJD-CQSZACIVSA-N
XLogP3.24
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 53.24
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

1-[(R)-(3-chloro-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine
CID 171180326
1-[(R)-(3,6-dichloro-2-fluorophenyl)-thiophen-2-ylmethyl]piperazine
CID 171181440
1-[(S)-(3,6-dichloro-2-fluorophenyl)-thiophen-2-ylmethyl]piperazine
CID 171178009
1-[(R)-thiophen-2-yl-(2,3,6-trifluorophenyl)methyl]piperazine;hydrochloride
CID 171179538
1-[(S)-thiophen-2-yl-(2,3,6-trifluorophenyl)methyl]piperazine;dihydrochloride
CID 171290300
2-amino-3-fluoro-6-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride
CID 171300977
2,4-dichloro-6-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171272195
1-[(R)-(3-bromo-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171277701
3,5-difluoro-2-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171297657
6-chloro-3-fluoro-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
CID 171299581
1-[(R)-(3-chloro-2-fluorophenyl)-thiophen-2-ylmethyl]piperazine;hydrochloride
CID 171180423
1-[(R)-(2-bromo-6-fluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171276674

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-fluoro-2-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol?
The IUPAC name of 6-chloro-3-fluoro-2-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol (CID 171302056) is 6-chloro-3-fluoro-2-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol.
What is the SMILES notation for 6-chloro-3-fluoro-2-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol?
The canonical SMILES for 6-chloro-3-fluoro-2-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol is Oc1c(Cl)ccc(F)c1[C@@H](c1cccs1)N1CCNCC1.
What is the InChIKey of 6-chloro-3-fluoro-2-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol?
The InChIKey is ZAICBUFZCHNCJD-CQSZACIVSA-N. The full InChI is InChI=1S/C15H16ClFN2OS/c16-10-3-4-11(17)13(15(10)20)14(12-2-1-9-21-12)19-7-5-18-6-8-19/h1-4,9,14,18,20H,5-8H2/t14-/m1/s1.
What are the key properties of 6-chloro-3-fluoro-2-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol?
6-chloro-3-fluoro-2-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol has a molecular weight of 326.82 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-fluoro-2-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol is sourced from PubChem (CID 171302056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).