tert-butyl 4-[3-(chloromethyl)-2-fluorophenyl]piperazine-1-carboxylate

C16H22ClFN2O2 — CID 66765315

IUPACtert-butyl 4-[3-(chloromethyl)-2-fluorophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(CCl)c2F)CC1
InChIInChI=1S/C16H22ClFN2O2/c1-16(2,3)22-15(21)20-9-7-19(8-10-20)13-6-4-5-12(11-17)14(13)18/h4-6H,7-11H2,1-3H3
InChIKeyYDNOPBCKTDRITD-UHFFFAOYSA-N
MW328.82 g/mol
LogP3.62
Rot. Bonds2

About tert-butyl 4-[3-(chloromethyl)-2-fluorophenyl]piperazine-1-carboxylate

tert-butyl 4-[3-(chloromethyl)-2-fluorophenyl]piperazine-1-carboxylate (PubChem CID 66765315) has the molecular formula C16H22ClFN2O2 and a molecular weight of 328.82 g/mol. Its IUPAC name is tert-butyl 4-[3-(chloromethyl)-2-fluorophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(chloromethyl)-2-fluorophenyl]piperazine-1-carboxylate
PubChem CID66765315
Molecular FormulaC16H22ClFN2O2
Molecular Weight328.82 g/mol
Exact Mass328.14
IUPAC Nametert-butyl 4-[3-(chloromethyl)-2-fluorophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(CCl)c2F)CC1
InChIInChI=1S/C16H22ClFN2O2/c1-16(2,3)22-15(21)20-9-7-19(8-10-20)13-6-4-5-12(11-17)14(13)18/h4-6H,7-11H2,1-3H3
InChIKeyYDNOPBCKTDRITD-UHFFFAOYSA-N
XLogP3.62
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 66765352
tert-butyl 4-(3-bromo-2-fluorophenyl)piperazine-1-carboxylate
CID 170163901
tert-butyl 4-[2-(aminomethyl)-3-chlorophenyl]piperazine-1-carboxylate
CID 104933388
tert-butyl 4-(3-hydroxy-2-methylphenyl)piperazine-1-carboxylate
CID 69243250
tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate
CID 51111672
tert-butyl 4-(2,4-difluoro-3-methoxyphenyl)piperazine-1-carboxylate
CID 176811217
tert-butyl 4-(3-amino-2-methylphenyl)piperazine-1-carboxylate
CID 114518325
tert-butyl 4-[2-(aminomethyl)-3-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate
CID 69115564
tert-butyl 4-[2-(2-amino-3-methoxy-3-oxopropyl)phenyl]piperazine-1-carboxylate
CID 170883717
tert-butyl 4-(1-methyl-3,4-dihydro-2H-quinolin-5-yl)piperazine-1-carboxylate
CID 69420021
tert-butyl 4-(2-methyl-3-morpholin-4-ylphenyl)piperazine-1-carboxylate
CID 24824159
tert-butyl 4-(2-fluoro-6-formylphenyl)piperazine-1-carboxylate
CID 11601990

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(chloromethyl)-2-fluorophenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(chloromethyl)-2-fluorophenyl]piperazine-1-carboxylate (CID 66765315) is tert-butyl 4-[3-(chloromethyl)-2-fluorophenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(chloromethyl)-2-fluorophenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(chloromethyl)-2-fluorophenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc(CCl)c2F)CC1.
What is the InChIKey of tert-butyl 4-[3-(chloromethyl)-2-fluorophenyl]piperazine-1-carboxylate?
The InChIKey is YDNOPBCKTDRITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClFN2O2/c1-16(2,3)22-15(21)20-9-7-19(8-10-20)13-6-4-5-12(11-17)14(13)18/h4-6H,7-11H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(chloromethyl)-2-fluorophenyl]piperazine-1-carboxylate?
tert-butyl 4-[3-(chloromethyl)-2-fluorophenyl]piperazine-1-carboxylate has a molecular weight of 328.82 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(chloromethyl)-2-fluorophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 66765315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).