2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-3-fluoro-6-methylphenol

C15H21FN2O — CID 171298409

IUPAC2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-3-fluoro-6-methylphenol
SMILESCc1ccc(F)c([C@H](C2CC2)N2CCNCC2)c1O
InChIInChI=1S/C15H21FN2O/c1-10-2-5-12(16)13(15(10)19)14(11-3-4-11)18-8-6-17-7-9-18/h2,5,11,14,17,19H,3-4,6-9H2,1H3/t14-/m0/s1
InChIKeyZEXPGWBNLHIHFF-AWEZNQCLSA-N
MW264.34 g/mol
LogP2.20
Rot. Bonds3

About 2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-3-fluoro-6-methylphenol

2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-3-fluoro-6-methylphenol (PubChem CID 171298409) has the molecular formula C15H21FN2O and a molecular weight of 264.34 g/mol. Its IUPAC name is 2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-3-fluoro-6-methylphenol.

Molecular Properties

Compound Name2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-3-fluoro-6-methylphenol
PubChem CID171298409
Molecular FormulaC15H21FN2O
Molecular Weight264.34 g/mol
Exact Mass264.16
IUPAC Name2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-3-fluoro-6-methylphenol
SMILESCc1ccc(F)c([C@H](C2CC2)N2CCNCC2)c1O
InChIInChI=1S/C15H21FN2O/c1-10-2-5-12(16)13(15(10)19)14(11-3-4-11)18-8-6-17-7-9-18/h2,5,11,14,17,19H,3-4,6-9H2,1H3/t14-/m0/s1
InChIKeyZEXPGWBNLHIHFF-AWEZNQCLSA-N
XLogP2.20
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 52.20
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-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3-fluoro-6-methylphenol;dihydrochloride
CID 171300893
2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-6-fluoro-3-methylphenol;dihydrochloride
CID 171298010
1-[(S)-cyclopentyl-(2,6-difluoro-3-methylphenyl)methyl]piperazine;hydrochloride
CID 171166678
1-[(R)-cyclopentyl-(2,6-difluoro-3-methylphenyl)methyl]piperazine;hydrochloride
CID 171171848
1-[(R)-cyclohexyl-(2,6-difluoro-3-methylphenyl)methyl]piperazine;dihydrochloride
CID 171293020
2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-3,6-difluorophenol;dihydrochloride
CID 171300095
1-[(R)-(2-chloro-6-fluoro-3-methylphenyl)-cyclopentylmethyl]piperazine
CID 171171851
3-bromo-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methylphenol;dihydrochloride
CID 171297414
3,6-difluoro-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171297619
1-[(S)-cyclopropyl-(2,3,6-trifluorophenyl)methyl]piperazine
CID 171277670
3-fluoro-6-methyl-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171300875
6-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol
CID 171299570

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-3-fluoro-6-methylphenol?
The IUPAC name of 2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-3-fluoro-6-methylphenol (CID 171298409) is 2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-3-fluoro-6-methylphenol.
What is the SMILES notation for 2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-3-fluoro-6-methylphenol?
The canonical SMILES for 2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-3-fluoro-6-methylphenol is Cc1ccc(F)c([C@H](C2CC2)N2CCNCC2)c1O.
What is the InChIKey of 2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-3-fluoro-6-methylphenol?
The InChIKey is ZEXPGWBNLHIHFF-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H21FN2O/c1-10-2-5-12(16)13(15(10)19)14(11-3-4-11)18-8-6-17-7-9-18/h2,5,11,14,17,19H,3-4,6-9H2,1H3/t14-/m0/s1.
What are the key properties of 2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-3-fluoro-6-methylphenol?
2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-3-fluoro-6-methylphenol has a molecular weight of 264.34 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-3-fluoro-6-methylphenol is sourced from PubChem (CID 171298409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).