(2R)-4-[2-[azepan-1-yl(fluoro)methyl]-2,3,3,3-tetrafluoropropoxy]-1,1,1,2,3,3-hexafluorobutan-2-amine

C14H19F11N2O — CID 130418348

IUPAC(2R)-4-[2-[azepan-1-yl(fluoro)methyl]-2,3,3,3-tetrafluoropropoxy]-1,1,1,2,3,3-hexafluorobutan-2-amine
SMILESN[C@](F)(C(F)(F)F)C(F)(F)COCC(F)(C(F)N1CCCCCC1)C(F)(F)F
InChIInChI=1S/C14H19F11N2O/c15-9(27-5-3-1-2-4-6-27)10(16,13(20,21)22)7-28-8-11(17,18)12(19,26)14(23,24)25/h9H,1-8,26H2/t9?,10?,12-/m0/s1
InChIKeyRYLBEQGDUOYYLF-CBINBANVSA-N
MW440.30 g/mol
LogP4.27
Rot. Bonds7

About (2R)-4-[2-[azepan-1-yl(fluoro)methyl]-2,3,3,3-tetrafluoropropoxy]-1,1,1,2,3,3-hexafluorobutan-2-amine

(2R)-4-[2-[azepan-1-yl(fluoro)methyl]-2,3,3,3-tetrafluoropropoxy]-1,1,1,2,3,3-hexafluorobutan-2-amine (PubChem CID 130418348) has the molecular formula C14H19F11N2O and a molecular weight of 440.30 g/mol. Its IUPAC name is (2R)-4-[2-[azepan-1-yl(fluoro)methyl]-2,3,3,3-tetrafluoropropoxy]-1,1,1,2,3,3-hexafluorobutan-2-amine.

Molecular Properties

Compound Name(2R)-4-[2-[azepan-1-yl(fluoro)methyl]-2,3,3,3-tetrafluoropropoxy]-1,1,1,2,3,3-hexafluorobutan-2-amine
PubChem CID130418348
Molecular FormulaC14H19F11N2O
Molecular Weight440.30 g/mol
Exact Mass440.13
IUPAC Name(2R)-4-[2-[azepan-1-yl(fluoro)methyl]-2,3,3,3-tetrafluoropropoxy]-1,1,1,2,3,3-hexafluorobutan-2-amine
SMILESN[C@](F)(C(F)(F)F)C(F)(F)COCC(F)(C(F)N1CCCCCC1)C(F)(F)F
InChIInChI=1S/C14H19F11N2O/c15-9(27-5-3-1-2-4-6-27)10(16,13(20,21)22)7-28-8-11(17,18)12(19,26)14(23,24)25/h9H,1-8,26H2/t9?,10?,12-/m0/s1
InChIKeyRYLBEQGDUOYYLF-CBINBANVSA-N
XLogP4.27
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.30
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[2-[azepan-1-yl(fluoro)methyl]-2,3,3,3-tetrafluoropropoxy]-1,1,1,2,3,3-hexafluorobutan-2-amine?
The IUPAC name of (2R)-4-[2-[azepan-1-yl(fluoro)methyl]-2,3,3,3-tetrafluoropropoxy]-1,1,1,2,3,3-hexafluorobutan-2-amine (CID 130418348) is (2R)-4-[2-[azepan-1-yl(fluoro)methyl]-2,3,3,3-tetrafluoropropoxy]-1,1,1,2,3,3-hexafluorobutan-2-amine.
What is the SMILES notation for (2R)-4-[2-[azepan-1-yl(fluoro)methyl]-2,3,3,3-tetrafluoropropoxy]-1,1,1,2,3,3-hexafluorobutan-2-amine?
The canonical SMILES for (2R)-4-[2-[azepan-1-yl(fluoro)methyl]-2,3,3,3-tetrafluoropropoxy]-1,1,1,2,3,3-hexafluorobutan-2-amine is N[C@](F)(C(F)(F)F)C(F)(F)COCC(F)(C(F)N1CCCCCC1)C(F)(F)F.
What is the InChIKey of (2R)-4-[2-[azepan-1-yl(fluoro)methyl]-2,3,3,3-tetrafluoropropoxy]-1,1,1,2,3,3-hexafluorobutan-2-amine?
The InChIKey is RYLBEQGDUOYYLF-CBINBANVSA-N. The full InChI is InChI=1S/C14H19F11N2O/c15-9(27-5-3-1-2-4-6-27)10(16,13(20,21)22)7-28-8-11(17,18)12(19,26)14(23,24)25/h9H,1-8,26H2/t9?,10?,12-/m0/s1.
What are the key properties of (2R)-4-[2-[azepan-1-yl(fluoro)methyl]-2,3,3,3-tetrafluoropropoxy]-1,1,1,2,3,3-hexafluorobutan-2-amine?
(2R)-4-[2-[azepan-1-yl(fluoro)methyl]-2,3,3,3-tetrafluoropropoxy]-1,1,1,2,3,3-hexafluorobutan-2-amine has a molecular weight of 440.30 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[2-[azepan-1-yl(fluoro)methyl]-2,3,3,3-tetrafluoropropoxy]-1,1,1,2,3,3-hexafluorobutan-2-amine is sourced from PubChem (CID 130418348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).