2-amino-3-fluoro-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol

C18H19F4N3O2 — CID 171298501

IUPAC2-amino-3-fluoro-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
SMILESNc1c(F)ccc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)c1O
InChIInChI=1S/C18H19F4N3O2/c19-14-6-5-13(17(26)15(14)23)16(25-9-7-24-8-10-25)11-1-3-12(4-2-11)27-18(20,21)22/h1-6,16,24,26H,7-10,23H2/t16-/m0/s1
InChIKeyITYXTCNMOWFPMZ-INIZCTEOSA-N
MW385.36 g/mol
LogP3.01
Rot. Bonds4

About 2-amino-3-fluoro-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol

2-amino-3-fluoro-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol (PubChem CID 171298501) has the molecular formula C18H19F4N3O2 and a molecular weight of 385.36 g/mol. Its IUPAC name is 2-amino-3-fluoro-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol.

Molecular Properties

Compound Name2-amino-3-fluoro-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
PubChem CID171298501
Molecular FormulaC18H19F4N3O2
Molecular Weight385.36 g/mol
Exact Mass385.14
IUPAC Name2-amino-3-fluoro-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
SMILESNc1c(F)ccc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)c1O
InChIInChI=1S/C18H19F4N3O2/c19-14-6-5-13(17(26)15(14)23)16(25-9-7-24-8-10-25)11-1-3-12(4-2-11)27-18(20,21)22/h1-6,16,24,26H,7-10,23H2/t16-/m0/s1
InChIKeyITYXTCNMOWFPMZ-INIZCTEOSA-N
XLogP3.01
TPSA70.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.36
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-6-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171285713
2-fluoro-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
CID 171273086
3-bromo-2-fluoro-6-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171299860
1-[(R)-[2-fluoro-5-(trifluoromethoxy)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171296726
3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,2-diol;dihydrochloride
CID 171274700
1-[(R)-(5-chloro-2-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171288093
6-chloro-3-fluoro-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
CID 171299581
1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
1-[(S)-(2,3-difluoro-4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171280429
4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171272564
2-methoxy-6-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171294269
1-[(R)-(2-fluoro-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171286633

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-fluoro-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol?
The IUPAC name of 2-amino-3-fluoro-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol (CID 171298501) is 2-amino-3-fluoro-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol.
What is the SMILES notation for 2-amino-3-fluoro-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol?
The canonical SMILES for 2-amino-3-fluoro-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol is Nc1c(F)ccc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)c1O.
What is the InChIKey of 2-amino-3-fluoro-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol?
The InChIKey is ITYXTCNMOWFPMZ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19F4N3O2/c19-14-6-5-13(17(26)15(14)23)16(25-9-7-24-8-10-25)11-1-3-12(4-2-11)27-18(20,21)22/h1-6,16,24,26H,7-10,23H2/t16-/m0/s1.
What are the key properties of 2-amino-3-fluoro-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol?
2-amino-3-fluoro-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol has a molecular weight of 385.36 g/mol, XLogP of 3.01, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-fluoro-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol is sourced from PubChem (CID 171298501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).