4-chloro-3,6-difluoro-2-(piperidin-4-ylmethyl)phenol

C12H14ClF2NO — CID 117409129

IUPAC4-chloro-3,6-difluoro-2-(piperidin-4-ylmethyl)phenol
SMILESOc1c(F)cc(Cl)c(F)c1CC1CCNCC1
InChIInChI=1S/C12H14ClF2NO/c13-9-6-10(14)12(17)8(11(9)15)5-7-1-3-16-4-2-7/h6-7,16-17H,1-5H2
InChIKeyCCACIHPAERMUPY-UHFFFAOYSA-N
MW261.70 g/mol
LogP2.87
Rot. Bonds2

About 4-chloro-3,6-difluoro-2-(piperidin-4-ylmethyl)phenol

4-chloro-3,6-difluoro-2-(piperidin-4-ylmethyl)phenol (PubChem CID 117409129) has the molecular formula C12H14ClF2NO and a molecular weight of 261.70 g/mol. Its IUPAC name is 4-chloro-3,6-difluoro-2-(piperidin-4-ylmethyl)phenol.

Molecular Properties

Compound Name4-chloro-3,6-difluoro-2-(piperidin-4-ylmethyl)phenol
PubChem CID117409129
Molecular FormulaC12H14ClF2NO
Molecular Weight261.70 g/mol
Exact Mass261.07
IUPAC Name4-chloro-3,6-difluoro-2-(piperidin-4-ylmethyl)phenol
SMILESOc1c(F)cc(Cl)c(F)c1CC1CCNCC1
InChIInChI=1S/C12H14ClF2NO/c13-9-6-10(14)12(17)8(11(9)15)5-7-1-3-16-4-2-7/h6-7,16-17H,1-5H2
InChIKeyCCACIHPAERMUPY-UHFFFAOYSA-N
XLogP2.87
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.70
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-[(3-chloro-2,5,6-trifluorophenyl)methyl]piperidine
CID 117414030
6-bromo-3,4-difluoro-2-(piperidin-4-ylmethyl)phenol
CID 117491239
4-chloro-3,6-difluoro-2-(piperidin-2-ylmethyl)phenol
CID 117409121
4-bromo-6-fluoro-3-methyl-2-(piperidin-4-ylmethyl)phenol
CID 117486676
2,4,5-trifluoro-3-(piperidin-4-ylmethyl)phenol
CID 117364513
4-[(6-bromo-3-chloro-2-fluorophenyl)methyl]piperidine
CID 117491842
2,3,4-trifluoro-6-(piperidin-4-ylmethyl)phenol
CID 117364515
3-fluoro-4-methyl-2-(piperidin-4-ylmethyl)phenol
CID 84789130
S-tert-butylthiohydroxylamine;4,5-dichloro-3-fluoro-2-(piperidin-4-ylmethyl)phenol
CID 156723253
3-chloro-6-methyl-2-(piperidin-4-ylmethyl)phenol
CID 84800086
5-chloro-4-fluoro-3-piperidin-4-ylbenzene-1,2-diol
CID 117366624
4-[(2,6-difluoro-3-methylphenyl)methyl]piperidine
CID 82823243

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3,6-difluoro-2-(piperidin-4-ylmethyl)phenol?
The IUPAC name of 4-chloro-3,6-difluoro-2-(piperidin-4-ylmethyl)phenol (CID 117409129) is 4-chloro-3,6-difluoro-2-(piperidin-4-ylmethyl)phenol.
What is the SMILES notation for 4-chloro-3,6-difluoro-2-(piperidin-4-ylmethyl)phenol?
The canonical SMILES for 4-chloro-3,6-difluoro-2-(piperidin-4-ylmethyl)phenol is Oc1c(F)cc(Cl)c(F)c1CC1CCNCC1.
What is the InChIKey of 4-chloro-3,6-difluoro-2-(piperidin-4-ylmethyl)phenol?
The InChIKey is CCACIHPAERMUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF2NO/c13-9-6-10(14)12(17)8(11(9)15)5-7-1-3-16-4-2-7/h6-7,16-17H,1-5H2.
What are the key properties of 4-chloro-3,6-difluoro-2-(piperidin-4-ylmethyl)phenol?
4-chloro-3,6-difluoro-2-(piperidin-4-ylmethyl)phenol has a molecular weight of 261.70 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3,6-difluoro-2-(piperidin-4-ylmethyl)phenol is sourced from PubChem (CID 117409129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).