tert-butyl 4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propyl]piperidine-1-carboxylate

C20H27F4NO2 — CID 58808114

IUPACtert-butyl 4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCc2cc(F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H27F4NO2/c1-19(2,3)27-18(26)25-9-7-14(8-10-25)5-4-6-15-11-16(20(22,23)24)13-17(21)12-15/h11-14H,4-10H2,1-3H3
InChIKeyXHUNTUBHTNZWQC-UHFFFAOYSA-N
MW389.43 g/mol
LogP5.81
Rot. Bonds4

About tert-butyl 4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propyl]piperidine-1-carboxylate

tert-butyl 4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propyl]piperidine-1-carboxylate (PubChem CID 58808114) has the molecular formula C20H27F4NO2 and a molecular weight of 389.43 g/mol. Its IUPAC name is tert-butyl 4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propyl]piperidine-1-carboxylate
PubChem CID58808114
Molecular FormulaC20H27F4NO2
Molecular Weight389.43 g/mol
Exact Mass389.20
IUPAC Nametert-butyl 4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCc2cc(F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H27F4NO2/c1-19(2,3)27-18(26)25-9-7-14(8-10-25)5-4-6-15-11-16(20(22,23)24)13-17(21)12-15/h11-14H,4-10H2,1-3H3
InChIKeyXHUNTUBHTNZWQC-UHFFFAOYSA-N
XLogP5.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.43
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 4-[3-(4-methylsulfanylphenyl)propyl]piperidine-1-carboxylate
CID 143388255
tert-butyl 4-[4-[4-methylsulfinyl-3-(trifluoromethyl)phenyl]butyl]piperidine-1-carboxylate
CID 59234060
tert-butyl (3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate
CID 69063838
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 87677358
tert-butyl 4-[2-(4-cyclopropylphenyl)ethyl]piperidine-1-carboxylate
CID 134385902
tert-butyl 4-[2-(4-fluorophenyl)sulfonylethyl]piperidine-1-carboxylate
CID 18374764
tert-butyl 4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
CID 118120726
tert-butyl 4-[2-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 65142715
tert-butyl 4-[2-(2-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 134385677
tert-butyl 4-[(3-tert-butylphenyl)methyl]piperidine-1-carboxylate
CID 10735287
tert-butyl 4-[2-(4-fluorophenoxy)ethyl]piperidine-1-carboxylate
CID 58808104

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propyl]piperidine-1-carboxylate (CID 58808114) is tert-butyl 4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCCc2cc(F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propyl]piperidine-1-carboxylate?
The InChIKey is XHUNTUBHTNZWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F4NO2/c1-19(2,3)27-18(26)25-9-7-14(8-10-25)5-4-6-15-11-16(20(22,23)24)13-17(21)12-15/h11-14H,4-10H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propyl]piperidine-1-carboxylate?
tert-butyl 4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propyl]piperidine-1-carboxylate has a molecular weight of 389.43 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 58808114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).