[4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanol

C13H13BrF3NO — CID 114490347

IUPAC[4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanol
SMILESOCc1ccc(Br)cc1N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C13H13BrF3NO/c14-11-2-1-9(8-19)12(7-11)18-5-3-10(4-6-18)13(15,16)17/h1-3,7,19H,4-6,8H2
InChIKeyGZWIAZBTHYGGKY-UHFFFAOYSA-N
MW336.15 g/mol
LogP3.64
Rot. Bonds2

About [4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanol

[4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanol (PubChem CID 114490347) has the molecular formula C13H13BrF3NO and a molecular weight of 336.15 g/mol. Its IUPAC name is [4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanol
PubChem CID114490347
Molecular FormulaC13H13BrF3NO
Molecular Weight336.15 g/mol
Exact Mass335.01
IUPAC Name[4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanol
SMILESOCc1ccc(Br)cc1N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C13H13BrF3NO/c14-11-2-1-9(8-19)12(7-11)18-5-3-10(4-6-18)13(15,16)17/h1-3,7,19H,4-6,8H2
InChIKeyGZWIAZBTHYGGKY-UHFFFAOYSA-N
XLogP3.64
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.15
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanamine
CID 114900813
[4-bromo-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]methanol
CID 114411385
4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzaldehyde
CID 114490275
1-[5-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanone
CID 114490048
1-[5-bromo-2-(hydroxymethyl)phenyl]piperidin-4-ol
CID 43365039
1-[3-chloro-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanol
CID 114490342
[3-fluoro-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanamine
CID 114489481
1-[3-fluoro-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanol
CID 114490352
[4-bromo-2-(4-methylsulfonylpiperazin-1-yl)phenyl]methanol
CID 55134101
[4-chloro-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]-1,3-thiazol-5-yl]methanol
CID 114490327
[4-bromo-2-(4-piperidin-1-ylpiperidin-1-yl)phenyl]methanol
CID 61242440
[5-methyl-6-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-pyridinyl]methanol
CID 114490322

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanol?
The IUPAC name of [4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanol (CID 114490347) is [4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanol.
What is the SMILES notation for [4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanol?
The canonical SMILES for [4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanol is OCc1ccc(Br)cc1N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of [4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanol?
The InChIKey is GZWIAZBTHYGGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3NO/c14-11-2-1-9(8-19)12(7-11)18-5-3-10(4-6-18)13(15,16)17/h1-3,7,19H,4-6,8H2.
What are the key properties of [4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanol?
[4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanol has a molecular weight of 336.15 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanol is sourced from PubChem (CID 114490347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).