2-chloro-6-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol

C16H22ClFN2O — CID 171297813

IUPAC2-chloro-6-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol
SMILESOc1c([C@H](C2CCCC2)N2CCNCC2)ccc(F)c1Cl
InChIInChI=1S/C16H22ClFN2O/c17-14-13(18)6-5-12(16(14)21)15(11-3-1-2-4-11)20-9-7-19-8-10-20/h5-6,11,15,19,21H,1-4,7-10H2/t15-/m0/s1
InChIKeyFDTVXIPAHUGVEC-HNNXBMFYSA-N
MW312.82 g/mol
LogP3.32
Rot. Bonds3

About 2-chloro-6-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol

2-chloro-6-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol (PubChem CID 171297813) has the molecular formula C16H22ClFN2O and a molecular weight of 312.82 g/mol. Its IUPAC name is 2-chloro-6-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol.

Molecular Properties

Compound Name2-chloro-6-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol
PubChem CID171297813
Molecular FormulaC16H22ClFN2O
Molecular Weight312.82 g/mol
Exact Mass312.14
IUPAC Name2-chloro-6-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol
SMILESOc1c([C@H](C2CCCC2)N2CCNCC2)ccc(F)c1Cl
InChIInChI=1S/C16H22ClFN2O/c17-14-13(18)6-5-12(16(14)21)15(11-3-1-2-4-11)20-9-7-19-8-10-20/h5-6,11,15,19,21H,1-4,7-10H2/t15-/m0/s1
InChIKeyFDTVXIPAHUGVEC-HNNXBMFYSA-N
XLogP3.32
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol;dihydrochloride
CID 171300291
2-chloro-6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol;dihydrochloride
CID 171297812
2-chloro-3-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171300298
2,3-dichloro-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol
CID 171298455
2,3-dichloro-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]phenol
CID 171300934
2-bromo-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol
CID 171300572
2-amino-6-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol
CID 171298493
6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2,3-difluorophenol;dihydrochloride
CID 171297572
1-[(R)-(4-chloro-2-fluorophenyl)-cyclohexylmethyl]piperazine;dihydrochloride
CID 171288703
2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-6-fluorophenol
CID 171168242
3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-6-fluoro-2-hydroxybenzonitrile
CID 171299770
4-[(R)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,2,3-triol
CID 171286806

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol?
The IUPAC name of 2-chloro-6-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol (CID 171297813) is 2-chloro-6-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol.
What is the SMILES notation for 2-chloro-6-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol?
The canonical SMILES for 2-chloro-6-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol is Oc1c([C@H](C2CCCC2)N2CCNCC2)ccc(F)c1Cl.
What is the InChIKey of 2-chloro-6-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol?
The InChIKey is FDTVXIPAHUGVEC-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22ClFN2O/c17-14-13(18)6-5-12(16(14)21)15(11-3-1-2-4-11)20-9-7-19-8-10-20/h5-6,11,15,19,21H,1-4,7-10H2/t15-/m0/s1.
What are the key properties of 2-chloro-6-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol?
2-chloro-6-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol has a molecular weight of 312.82 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol is sourced from PubChem (CID 171297813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).