2-chloro-6-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenol

C12H13ClF3NO — CID 114272041

IUPAC2-chloro-6-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenol
SMILESOc1c(Cl)cccc1CN1CCC(C(F)(F)F)C1
InChIInChI=1S/C12H13ClF3NO/c13-10-3-1-2-8(11(10)18)6-17-5-4-9(7-17)12(14,15)16/h1-3,9,18H,4-7H2
InChIKeyARCYITRXCHVQGV-UHFFFAOYSA-N
MW279.69 g/mol
LogP3.43
Rot. Bonds2

About 2-chloro-6-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenol

2-chloro-6-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenol (PubChem CID 114272041) has the molecular formula C12H13ClF3NO and a molecular weight of 279.69 g/mol. Its IUPAC name is 2-chloro-6-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-chloro-6-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenol
PubChem CID114272041
Molecular FormulaC12H13ClF3NO
Molecular Weight279.69 g/mol
Exact Mass279.06
IUPAC Name2-chloro-6-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenol
SMILESOc1c(Cl)cccc1CN1CCC(C(F)(F)F)C1
InChIInChI=1S/C12H13ClF3NO/c13-10-3-1-2-8(11(10)18)6-17-5-4-9(7-17)12(14,15)16/h1-3,9,18H,4-7H2
InChIKeyARCYITRXCHVQGV-UHFFFAOYSA-N
XLogP3.43
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.69
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-[(3-methoxypyrrolidin-1-yl)methyl]phenol
CID 103542192
2-ethoxy-6-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenol
CID 82966226
2-chloro-6-[(3-methylpiperidin-1-yl)methyl]phenol
CID 112553322
(3S)-3-(trifluoromethyl)-1-[[2-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methyl]piperidine
CID 97313441
2-chloro-6-[(4-ethoxypiperidin-1-yl)methyl]phenol
CID 112553476
2-chloro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol
CID 115903994
1-[(2-bromo-6-chlorophenyl)methyl]-4-(trifluoromethyl)piperidine
CID 172647988
2-fluoro-3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]aniline
CID 107347469
2-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]propan-2-ol
CID 172900561
2-[1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]propan-2-ol
CID 131925071
2-bromo-6-[(4-tert-butylpiperidin-1-yl)methyl]phenol
CID 82986532
2-chloro-6-[(2-methylpyrrolidin-1-yl)methyl]phenol
CID 112553673

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenol?
The IUPAC name of 2-chloro-6-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenol (CID 114272041) is 2-chloro-6-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenol.
What is the SMILES notation for 2-chloro-6-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenol?
The canonical SMILES for 2-chloro-6-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenol is Oc1c(Cl)cccc1CN1CCC(C(F)(F)F)C1.
What is the InChIKey of 2-chloro-6-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenol?
The InChIKey is ARCYITRXCHVQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO/c13-10-3-1-2-8(11(10)18)6-17-5-4-9(7-17)12(14,15)16/h1-3,9,18H,4-7H2.
What are the key properties of 2-chloro-6-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenol?
2-chloro-6-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenol has a molecular weight of 279.69 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenol is sourced from PubChem (CID 114272041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).