ethyl-[2-(trifluoromethyl)oxan-3-yl]carbamic acid

C9H14F3NO3 — CID 135383339

IUPACethyl-[2-(trifluoromethyl)oxan-3-yl]carbamic acid
SMILESCCN(C(=O)O)C1CCCOC1C(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-2-13(8(14)15)6-4-3-5-16-7(6)9(10,11)12/h6-7H,2-5H2,1H3,(H,14,15)
InChIKeyAECCKPBORNOBDY-UHFFFAOYSA-N
MW241.21 g/mol
LogP2.10
Rot. Bonds2

About ethyl-[2-(trifluoromethyl)oxan-3-yl]carbamic acid

ethyl-[2-(trifluoromethyl)oxan-3-yl]carbamic acid (PubChem CID 135383339) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is ethyl-[2-(trifluoromethyl)oxan-3-yl]carbamic acid.

Molecular Properties

Compound Nameethyl-[2-(trifluoromethyl)oxan-3-yl]carbamic acid
PubChem CID135383339
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Nameethyl-[2-(trifluoromethyl)oxan-3-yl]carbamic acid
SMILESCCN(C(=O)O)C1CCCOC1C(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-2-13(8(14)15)6-4-3-5-16-7(6)9(10,11)12/h6-7H,2-5H2,1H3,(H,14,15)
InChIKeyAECCKPBORNOBDY-UHFFFAOYSA-N
XLogP2.10
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl-[2-(trifluoromethyl)oxan-3-yl]carbamic acid?
The IUPAC name of ethyl-[2-(trifluoromethyl)oxan-3-yl]carbamic acid (CID 135383339) is ethyl-[2-(trifluoromethyl)oxan-3-yl]carbamic acid.
What is the SMILES notation for ethyl-[2-(trifluoromethyl)oxan-3-yl]carbamic acid?
The canonical SMILES for ethyl-[2-(trifluoromethyl)oxan-3-yl]carbamic acid is CCN(C(=O)O)C1CCCOC1C(F)(F)F.
What is the InChIKey of ethyl-[2-(trifluoromethyl)oxan-3-yl]carbamic acid?
The InChIKey is AECCKPBORNOBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-2-13(8(14)15)6-4-3-5-16-7(6)9(10,11)12/h6-7H,2-5H2,1H3,(H,14,15).
What are the key properties of ethyl-[2-(trifluoromethyl)oxan-3-yl]carbamic acid?
ethyl-[2-(trifluoromethyl)oxan-3-yl]carbamic acid has a molecular weight of 241.21 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[2-(trifluoromethyl)oxan-3-yl]carbamic acid is sourced from PubChem (CID 135383339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).