4-[(4-bromo-3-chloro-2-fluorophenyl)-fluoromethyl]piperidine

C12H13BrClF2N — CID 106763888

IUPAC4-[(4-bromo-3-chloro-2-fluorophenyl)-fluoromethyl]piperidine
SMILESFc1c(C(F)C2CCNCC2)ccc(Br)c1Cl
InChIInChI=1S/C12H13BrClF2N/c13-9-2-1-8(12(16)10(9)14)11(15)7-3-5-17-6-4-7/h1-2,7,11,17H,3-6H2
InChIKeyDTOCRMISDJXEIT-UHFFFAOYSA-N
MW324.60 g/mol
LogP4.25
Rot. Bonds2

About 4-[(4-bromo-3-chloro-2-fluorophenyl)-fluoromethyl]piperidine

4-[(4-bromo-3-chloro-2-fluorophenyl)-fluoromethyl]piperidine (PubChem CID 106763888) has the molecular formula C12H13BrClF2N and a molecular weight of 324.60 g/mol. Its IUPAC name is 4-[(4-bromo-3-chloro-2-fluorophenyl)-fluoromethyl]piperidine.

Molecular Properties

Compound Name4-[(4-bromo-3-chloro-2-fluorophenyl)-fluoromethyl]piperidine
PubChem CID106763888
Molecular FormulaC12H13BrClF2N
Molecular Weight324.60 g/mol
Exact Mass322.99
IUPAC Name4-[(4-bromo-3-chloro-2-fluorophenyl)-fluoromethyl]piperidine
SMILESFc1c(C(F)C2CCNCC2)ccc(Br)c1Cl
InChIInChI=1S/C12H13BrClF2N/c13-9-2-1-8(12(16)10(9)14)11(15)7-3-5-17-6-4-7/h1-2,7,11,17H,3-6H2
InChIKeyDTOCRMISDJXEIT-UHFFFAOYSA-N
XLogP4.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.60
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(4-bromo-3-chloro-2-fluorophenyl)-cyclopropylmethanol
CID 106761352
4-[(2,4-dimethylphenyl)-fluoromethyl]piperidine
CID 112563629
4-[(S)-(2,4-difluorophenyl)-fluoromethyl]piperidine
CID 90039118
1-(4-bromo-3-chloro-2-fluorophenyl)-2-cyclopropylpropan-1-ol
CID 106765072
4-[(4-bromophenyl)-fluoromethyl]piperidine
CID 84730148
4-[(2-chlorophenyl)-fluoromethyl]azepane
CID 84728201
7-bicyclo[4.1.0]heptanyl-(4-bromo-3-chloro-2-fluorophenyl)methanamine
CID 106764465
4-[(R)-(2,5-difluorophenyl)-fluoromethyl]piperidine;hydrochloride
CID 90039406
(4-bromo-3-chloro-2-fluorophenyl)-(2,3-dihydro-1H-inden-2-yl)methanol
CID 106762057
(R)-(2-bromo-4-chlorophenyl)-piperidin-4-ylmethanamine
CID 171314303
(R)-(2-bromo-4-fluorophenyl)-piperidin-4-ylmethanamine
CID 171314194
(R)-(2-bromo-5-fluorophenyl)-piperidin-4-ylmethanamine
CID 171314252

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-chloro-2-fluorophenyl)-fluoromethyl]piperidine?
The IUPAC name of 4-[(4-bromo-3-chloro-2-fluorophenyl)-fluoromethyl]piperidine (CID 106763888) is 4-[(4-bromo-3-chloro-2-fluorophenyl)-fluoromethyl]piperidine.
What is the SMILES notation for 4-[(4-bromo-3-chloro-2-fluorophenyl)-fluoromethyl]piperidine?
The canonical SMILES for 4-[(4-bromo-3-chloro-2-fluorophenyl)-fluoromethyl]piperidine is Fc1c(C(F)C2CCNCC2)ccc(Br)c1Cl.
What is the InChIKey of 4-[(4-bromo-3-chloro-2-fluorophenyl)-fluoromethyl]piperidine?
The InChIKey is DTOCRMISDJXEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClF2N/c13-9-2-1-8(12(16)10(9)14)11(15)7-3-5-17-6-4-7/h1-2,7,11,17H,3-6H2.
What are the key properties of 4-[(4-bromo-3-chloro-2-fluorophenyl)-fluoromethyl]piperidine?
4-[(4-bromo-3-chloro-2-fluorophenyl)-fluoromethyl]piperidine has a molecular weight of 324.60 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-chloro-2-fluorophenyl)-fluoromethyl]piperidine is sourced from PubChem (CID 106763888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).