1,1,1-trifluoropropan-2-yl piperidine-4-carboxylate

C9H14F3NO2 — CID 70958275

IUPAC1,1,1-trifluoropropan-2-yl piperidine-4-carboxylate
SMILESCC(OC(=O)C1CCNCC1)C(F)(F)F
InChIInChI=1S/C9H14F3NO2/c1-6(9(10,11)12)15-8(14)7-2-4-13-5-3-7/h6-7,13H,2-5H2,1H3
InChIKeyAPRVJDNYXGYNFR-UHFFFAOYSA-N
MW225.21 g/mol
LogP1.48
Rot. Bonds2

About 1,1,1-trifluoropropan-2-yl piperidine-4-carboxylate

1,1,1-trifluoropropan-2-yl piperidine-4-carboxylate (PubChem CID 70958275) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl piperidine-4-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl piperidine-4-carboxylate
PubChem CID70958275
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Name1,1,1-trifluoropropan-2-yl piperidine-4-carboxylate
SMILESCC(OC(=O)C1CCNCC1)C(F)(F)F
InChIInChI=1S/C9H14F3NO2/c1-6(9(10,11)12)15-8(14)7-2-4-13-5-3-7/h6-7,13H,2-5H2,1H3
InChIKeyAPRVJDNYXGYNFR-UHFFFAOYSA-N
XLogP1.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 4-piperidinecarboxylate
CID 70770
Tert-butyl Piperidine-4-carboxylate
CID 1512676
Ethyl 4-(trifluoromethyl)piperidine-4-carboxylate
CID 66977112
Methyl 3-fluoropiperidine-4-carboxylate hydrochloride
CID 84720949
Propan-2-yl piperidine-4-carboxylate hydrochloride
CID 118918433
Tert-butyl 3,3-difluoropiperidine-4-carboxylate
CID 122236559
Propan-2-yl piperidine-4-carboxylate
CID 545822
Ethyl 4-(2,2-difluoroethyl)piperidine-4-carboxylate hydrochloride
CID 132362779
Methyl 4-(difluoromethyl)piperidine-4-carboxylate hydrochloride
CID 137934692
2,2,2-Trifluoroethyl piperidine-4-carboxylate hydrochloride
CID 165948089
Fluoroethylpiperidin-4ylmethyl acetate
CID 129847471
Ethyl 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate
CID 19622894

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl piperidine-4-carboxylate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl piperidine-4-carboxylate (CID 70958275) is 1,1,1-trifluoropropan-2-yl piperidine-4-carboxylate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl piperidine-4-carboxylate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl piperidine-4-carboxylate is CC(OC(=O)C1CCNCC1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl piperidine-4-carboxylate?
The InChIKey is APRVJDNYXGYNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2/c1-6(9(10,11)12)15-8(14)7-2-4-13-5-3-7/h6-7,13H,2-5H2,1H3.
What are the key properties of 1,1,1-trifluoropropan-2-yl piperidine-4-carboxylate?
1,1,1-trifluoropropan-2-yl piperidine-4-carboxylate has a molecular weight of 225.21 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl piperidine-4-carboxylate is sourced from PubChem (CID 70958275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).