(3S)-3-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol

C14H18F4N2O2 — CID 171174884

IUPAC(3S)-3-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol
SMILESOCC[C@@H](c1cc(OC(F)(F)F)ccc1F)N1CCNCC1
InChIInChI=1S/C14H18F4N2O2/c15-12-2-1-10(22-14(16,17)18)9-11(12)13(3-8-21)20-6-4-19-5-7-20/h1-2,9,13,19,21H,3-8H2/t13-/m0/s1
InChIKeySSRDUMFUJDXFSD-ZDUSSCGKSA-N
MW322.30 g/mol
LogP2.05
Rot. Bonds5

About (3S)-3-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol

(3S)-3-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol (PubChem CID 171174884) has the molecular formula C14H18F4N2O2 and a molecular weight of 322.30 g/mol. Its IUPAC name is (3S)-3-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol.

Molecular Properties

Compound Name(3S)-3-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol
PubChem CID171174884
Molecular FormulaC14H18F4N2O2
Molecular Weight322.30 g/mol
Exact Mass322.13
IUPAC Name(3S)-3-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol
SMILESOCC[C@@H](c1cc(OC(F)(F)F)ccc1F)N1CCNCC1
InChIInChI=1S/C14H18F4N2O2/c15-12-2-1-10(22-14(16,17)18)9-11(12)13(3-8-21)20-6-4-19-5-7-20/h1-2,9,13,19,21H,3-8H2/t13-/m0/s1
InChIKeySSRDUMFUJDXFSD-ZDUSSCGKSA-N
XLogP2.05
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]pentyl]piperazine
CID 171167852
(3S)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol
CID 171174639
(4R)-4-[2-methoxy-5-(trifluoromethoxy)phenyl]-4-piperazin-1-ylbutan-1-ol;hydrochloride
CID 171173831
(3R)-3-piperazin-1-yl-3-(2,3,4-trifluorophenyl)propan-1-ol
CID 171173703
2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-(trifluoromethoxy)phenol
CID 171182033
1-[(R)-[2-fluoro-5-(trifluoromethoxy)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171296726
1-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-enyl]piperazine
CID 171173290
1-[(R)-cyclopropyl-[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171296719
1-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-enyl]piperazine;hydrochloride
CID 171167887
1-[(R)-cyclobutyl-[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171178149
1-[(1R)-3-fluoro-1-[2-methoxy-5-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride
CID 171171231
(3S)-3-[5-bromo-2-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174572

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol?
The IUPAC name of (3S)-3-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol (CID 171174884) is (3S)-3-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol.
What is the SMILES notation for (3S)-3-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol?
The canonical SMILES for (3S)-3-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol is OCC[C@@H](c1cc(OC(F)(F)F)ccc1F)N1CCNCC1.
What is the InChIKey of (3S)-3-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol?
The InChIKey is SSRDUMFUJDXFSD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18F4N2O2/c15-12-2-1-10(22-14(16,17)18)9-11(12)13(3-8-21)20-6-4-19-5-7-20/h1-2,9,13,19,21H,3-8H2/t13-/m0/s1.
What are the key properties of (3S)-3-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol?
(3S)-3-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol has a molecular weight of 322.30 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol is sourced from PubChem (CID 171174884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).