4-[(4-bromo-3-fluorophenyl)methyl]piperidine;tert-butyl formate

C17H25BrFNO2 — CID 174621777

IUPAC4-[(4-bromo-3-fluorophenyl)methyl]piperidine;tert-butyl formate
SMILESCC(C)(C)OC=O.Fc1cc(CC2CCNCC2)ccc1Br
InChIInChI=1S/C12H15BrFN.C5H10O2/c13-11-2-1-10(8-12(11)14)7-9-3-5-15-6-4-9;1-5(2,3)7-4-6/h1-2,8-9,15H,3-7H2;4H,1-3H3
InChIKeyIQDQKSJCONPRAE-UHFFFAOYSA-N
MW374.29 g/mol
LogP4.09
Rot. Bonds3

About 4-[(4-bromo-3-fluorophenyl)methyl]piperidine;tert-butyl formate

4-[(4-bromo-3-fluorophenyl)methyl]piperidine;tert-butyl formate (PubChem CID 174621777) has the molecular formula C17H25BrFNO2 and a molecular weight of 374.29 g/mol. Its IUPAC name is 4-[(4-bromo-3-fluorophenyl)methyl]piperidine;tert-butyl formate.

Molecular Properties

Compound Name4-[(4-bromo-3-fluorophenyl)methyl]piperidine;tert-butyl formate
PubChem CID174621777
Molecular FormulaC17H25BrFNO2
Molecular Weight374.29 g/mol
Exact Mass373.11
IUPAC Name4-[(4-bromo-3-fluorophenyl)methyl]piperidine;tert-butyl formate
SMILESCC(C)(C)OC=O.Fc1cc(CC2CCNCC2)ccc1Br
InChIInChI=1S/C12H15BrFN.C5H10O2/c13-11-2-1-10(8-12(11)14)7-9-3-5-15-6-4-9;1-5(2,3)7-4-6/h1-2,8-9,15H,3-7H2;4H,1-3H3
InChIKeyIQDQKSJCONPRAE-UHFFFAOYSA-N
XLogP4.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.29
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromo-3-fluorophenyl)methyl]-N-(piperidin-4-ylmethyl)ethanamine
CID 81437108
4-[(3-bromo-4-fluorophenyl)methyl]azepane
CID 83262334
tert-butyl formate;4-[(4-fluorophenoxy)methyl]piperidine
CID 175274802
4-[(4-ethoxy-3-fluorophenyl)methyl]piperidine
CID 82291965
tert-butyl formate;piperidin-4-ylmethanamine;hydrochloride
CID 174583212
4-[(4-fluoro-3-propan-2-ylphenyl)methyl]piperidine
CID 117343574
4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]piperidine
CID 66524896
4-[(4-bromo-3-fluorophenyl)methyl]piperidine-1-carboxylic acid
CID 67000077
4-[(3-fluoro-4-methoxy-5-methylphenyl)methyl]piperidine
CID 84798690
N-[(3-bromophenyl)methyl]piperidin-4-amine;tert-butyl formate
CID 174709492
4-[[3-fluoro-4-(oxetan-3-ylsulfonyl)phenyl]methyl]piperidine
CID 117498748
4-bromo-3-fluoro-N-methyl-N-(piperidin-4-ylmethyl)benzenesulfonamide
CID 107650163

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-fluorophenyl)methyl]piperidine;tert-butyl formate?
The IUPAC name of 4-[(4-bromo-3-fluorophenyl)methyl]piperidine;tert-butyl formate (CID 174621777) is 4-[(4-bromo-3-fluorophenyl)methyl]piperidine;tert-butyl formate.
What is the SMILES notation for 4-[(4-bromo-3-fluorophenyl)methyl]piperidine;tert-butyl formate?
The canonical SMILES for 4-[(4-bromo-3-fluorophenyl)methyl]piperidine;tert-butyl formate is CC(C)(C)OC=O.Fc1cc(CC2CCNCC2)ccc1Br.
What is the InChIKey of 4-[(4-bromo-3-fluorophenyl)methyl]piperidine;tert-butyl formate?
The InChIKey is IQDQKSJCONPRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFN.C5H10O2/c13-11-2-1-10(8-12(11)14)7-9-3-5-15-6-4-9;1-5(2,3)7-4-6/h1-2,8-9,15H,3-7H2;4H,1-3H3.
What are the key properties of 4-[(4-bromo-3-fluorophenyl)methyl]piperidine;tert-butyl formate?
4-[(4-bromo-3-fluorophenyl)methyl]piperidine;tert-butyl formate has a molecular weight of 374.29 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-fluorophenyl)methyl]piperidine;tert-butyl formate is sourced from PubChem (CID 174621777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).