tert-butyl 4-[2-fluoro-6-(triazol-1-ylmethyl)phenyl]piperazine-1-carboxylate

C18H24FN5O2 — CID 174427866

IUPACtert-butyl 4-[2-fluoro-6-(triazol-1-ylmethyl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2c(F)cccc2Cn2ccnn2)CC1
InChIInChI=1S/C18H24FN5O2/c1-18(2,3)26-17(25)23-11-9-22(10-12-23)16-14(5-4-6-15(16)19)13-24-8-7-20-21-24/h4-8H,9-13H2,1-3H3
InChIKeyVZQKUBQAWROHAK-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.52
Rot. Bonds3

About tert-butyl 4-[2-fluoro-6-(triazol-1-ylmethyl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[2-fluoro-6-(triazol-1-ylmethyl)phenyl]piperazine-1-carboxylate (PubChem CID 174427866) has the molecular formula C18H24FN5O2 and a molecular weight of 361.42 g/mol. Its IUPAC name is tert-butyl 4-[2-fluoro-6-(triazol-1-ylmethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-fluoro-6-(triazol-1-ylmethyl)phenyl]piperazine-1-carboxylate
PubChem CID174427866
Molecular FormulaC18H24FN5O2
Molecular Weight361.42 g/mol
Exact Mass361.19
IUPAC Nametert-butyl 4-[2-fluoro-6-(triazol-1-ylmethyl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2c(F)cccc2Cn2ccnn2)CC1
InChIInChI=1S/C18H24FN5O2/c1-18(2,3)26-17(25)23-11-9-22(10-12-23)16-14(5-4-6-15(16)19)13-24-8-7-20-21-24/h4-8H,9-13H2,1-3H3
InChIKeyVZQKUBQAWROHAK-UHFFFAOYSA-N
XLogP2.52
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 11601990
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CID 178099488
tert-butyl 4-[3-(chloromethyl)-2-fluorophenyl]piperazine-1-carboxylate
CID 66765315
tert-butyl 4-(3-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 171323898
tert-butyl 4-[2-[(4-tert-butyltriazol-1-yl)methyl]phenyl]piperazine-1-carboxylate
CID 58996662
tert-butyl 4-[4-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate
CID 162647853
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate
CID 51111672
tert-butyl 4-(3-fluoro-2-pyrrolidin-1-ylanilino)piperidine-1-carboxylate
CID 168514201
tert-butyl 4-[2-(aminomethyl)-3-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate
CID 69115564
tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 167313825
2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 66765352

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-fluoro-6-(triazol-1-ylmethyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-fluoro-6-(triazol-1-ylmethyl)phenyl]piperazine-1-carboxylate (CID 174427866) is tert-butyl 4-[2-fluoro-6-(triazol-1-ylmethyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-fluoro-6-(triazol-1-ylmethyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-fluoro-6-(triazol-1-ylmethyl)phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2c(F)cccc2Cn2ccnn2)CC1.
What is the InChIKey of tert-butyl 4-[2-fluoro-6-(triazol-1-ylmethyl)phenyl]piperazine-1-carboxylate?
The InChIKey is VZQKUBQAWROHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN5O2/c1-18(2,3)26-17(25)23-11-9-22(10-12-23)16-14(5-4-6-15(16)19)13-24-8-7-20-21-24/h4-8H,9-13H2,1-3H3.
What are the key properties of tert-butyl 4-[2-fluoro-6-(triazol-1-ylmethyl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-fluoro-6-(triazol-1-ylmethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 361.42 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-fluoro-6-(triazol-1-ylmethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 174427866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).