6-bromo-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3-(trifluoromethyl)phenol

C15H18BrF3N2O — CID 171301928

IUPAC6-bromo-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3-(trifluoromethyl)phenol
SMILESOc1c(Br)ccc(C(F)(F)F)c1[C@@H](C1CC1)N1CCNCC1
InChIInChI=1S/C15H18BrF3N2O/c16-11-4-3-10(15(17,18)19)12(14(11)22)13(9-1-2-9)21-7-5-20-6-8-21/h3-4,9,13,20,22H,1-2,5-8H2/t13-/m1/s1
InChIKeyMIUIXRWDLVNLLN-CYBMUJFWSA-N
MW379.22 g/mol
LogP3.53
Rot. Bonds3

About 6-bromo-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3-(trifluoromethyl)phenol

6-bromo-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3-(trifluoromethyl)phenol (PubChem CID 171301928) has the molecular formula C15H18BrF3N2O and a molecular weight of 379.22 g/mol. Its IUPAC name is 6-bromo-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3-(trifluoromethyl)phenol.

Molecular Properties

Compound Name6-bromo-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3-(trifluoromethyl)phenol
PubChem CID171301928
Molecular FormulaC15H18BrF3N2O
Molecular Weight379.22 g/mol
Exact Mass378.06
IUPAC Name6-bromo-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3-(trifluoromethyl)phenol
SMILESOc1c(Br)ccc(C(F)(F)F)c1[C@@H](C1CC1)N1CCNCC1
InChIInChI=1S/C15H18BrF3N2O/c16-11-4-3-10(15(17,18)19)12(14(11)22)13(9-1-2-9)21-7-5-20-6-8-21/h3-4,9,13,20,22H,1-2,5-8H2/t13-/m1/s1
InChIKeyMIUIXRWDLVNLLN-CYBMUJFWSA-N
XLogP3.53
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.22
LogP ≤ 53.53
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

6-bromo-2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-3-(trifluoromethyl)phenol
CID 171299442
6-bromo-2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-3-(trifluoromethyl)phenol;dihydrochloride
CID 171301923
3,6-dibromo-2-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol
CID 171300252
1-[(S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-cyclopropylmethyl]piperazine
CID 171279971
6-bromo-2-[(1S)-1-piperazin-1-ylbut-3-enyl]-3-(trifluoromethyl)phenol
CID 171299446
6-amino-3-bromo-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]phenol
CID 171300008
6-bromo-3-chloro-2-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol
CID 171299930
6-amino-3-bromo-2-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol
CID 171300012
6-amino-3-bromo-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]phenol
CID 171297531
1-[(S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-cyclobutylmethyl]piperazine;hydrochloride
CID 171180441
3-bromo-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methylphenol;dihydrochloride
CID 171297414
1-[(S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;hydrochloride
CID 171166160

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3-(trifluoromethyl)phenol?
The IUPAC name of 6-bromo-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3-(trifluoromethyl)phenol (CID 171301928) is 6-bromo-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3-(trifluoromethyl)phenol.
What is the SMILES notation for 6-bromo-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3-(trifluoromethyl)phenol?
The canonical SMILES for 6-bromo-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3-(trifluoromethyl)phenol is Oc1c(Br)ccc(C(F)(F)F)c1[C@@H](C1CC1)N1CCNCC1.
What is the InChIKey of 6-bromo-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3-(trifluoromethyl)phenol?
The InChIKey is MIUIXRWDLVNLLN-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H18BrF3N2O/c16-11-4-3-10(15(17,18)19)12(14(11)22)13(9-1-2-9)21-7-5-20-6-8-21/h3-4,9,13,20,22H,1-2,5-8H2/t13-/m1/s1.
What are the key properties of 6-bromo-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3-(trifluoromethyl)phenol?
6-bromo-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3-(trifluoromethyl)phenol has a molecular weight of 379.22 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3-(trifluoromethyl)phenol is sourced from PubChem (CID 171301928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).