(2R)-1-[(4S)-4-methylazepan-1-yl]-2-(2,2,2-trifluoroethoxy)propan-1-one

C12H20F3NO2 — CID 99628465

IUPAC(2R)-1-[(4S)-4-methylazepan-1-yl]-2-(2,2,2-trifluoroethoxy)propan-1-one
SMILESC[C@H]1CCCN(C(=O)[C@@H](C)OCC(F)(F)F)CC1
InChIInChI=1S/C12H20F3NO2/c1-9-4-3-6-16(7-5-9)11(17)10(2)18-8-12(13,14)15/h9-10H,3-8H2,1-2H3/t9-,10+/m0/s1
InChIKeyGPWHGXNCQLVXIQ-VHSXEESVSA-N
MW267.29 g/mol
LogP2.60
Rot. Bonds3

About (2R)-1-[(4S)-4-methylazepan-1-yl]-2-(2,2,2-trifluoroethoxy)propan-1-one

(2R)-1-[(4S)-4-methylazepan-1-yl]-2-(2,2,2-trifluoroethoxy)propan-1-one (PubChem CID 99628465) has the molecular formula C12H20F3NO2 and a molecular weight of 267.29 g/mol. Its IUPAC name is (2R)-1-[(4S)-4-methylazepan-1-yl]-2-(2,2,2-trifluoroethoxy)propan-1-one.

Molecular Properties

Compound Name(2R)-1-[(4S)-4-methylazepan-1-yl]-2-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID99628465
Molecular FormulaC12H20F3NO2
Molecular Weight267.29 g/mol
Exact Mass267.14
IUPAC Name(2R)-1-[(4S)-4-methylazepan-1-yl]-2-(2,2,2-trifluoroethoxy)propan-1-one
SMILESC[C@H]1CCCN(C(=O)[C@@H](C)OCC(F)(F)F)CC1
InChIInChI=1S/C12H20F3NO2/c1-9-4-3-6-16(7-5-9)11(17)10(2)18-8-12(13,14)15/h9-10H,3-8H2,1-2H3/t9-,10+/m0/s1
InChIKeyGPWHGXNCQLVXIQ-VHSXEESVSA-N
XLogP2.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4S)-4-methylazepan-1-yl]-2-(2,2,2-trifluoroethoxy)propan-1-one?
The IUPAC name of (2R)-1-[(4S)-4-methylazepan-1-yl]-2-(2,2,2-trifluoroethoxy)propan-1-one (CID 99628465) is (2R)-1-[(4S)-4-methylazepan-1-yl]-2-(2,2,2-trifluoroethoxy)propan-1-one.
What is the SMILES notation for (2R)-1-[(4S)-4-methylazepan-1-yl]-2-(2,2,2-trifluoroethoxy)propan-1-one?
The canonical SMILES for (2R)-1-[(4S)-4-methylazepan-1-yl]-2-(2,2,2-trifluoroethoxy)propan-1-one is C[C@H]1CCCN(C(=O)[C@@H](C)OCC(F)(F)F)CC1.
What is the InChIKey of (2R)-1-[(4S)-4-methylazepan-1-yl]-2-(2,2,2-trifluoroethoxy)propan-1-one?
The InChIKey is GPWHGXNCQLVXIQ-VHSXEESVSA-N. The full InChI is InChI=1S/C12H20F3NO2/c1-9-4-3-6-16(7-5-9)11(17)10(2)18-8-12(13,14)15/h9-10H,3-8H2,1-2H3/t9-,10+/m0/s1.
What are the key properties of (2R)-1-[(4S)-4-methylazepan-1-yl]-2-(2,2,2-trifluoroethoxy)propan-1-one?
(2R)-1-[(4S)-4-methylazepan-1-yl]-2-(2,2,2-trifluoroethoxy)propan-1-one has a molecular weight of 267.29 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(4S)-4-methylazepan-1-yl]-2-(2,2,2-trifluoroethoxy)propan-1-one is sourced from PubChem (CID 99628465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).