(3S,7S,8S,9S)-3-(chloroamino)-9-methyl-7,8-bis(4,4,4-trifluorobutoxy)oxonan-2-one

C17H26ClF6NO4 — CID 90270500

IUPAC(3S,7S,8S,9S)-3-(chloroamino)-9-methyl-7,8-bis(4,4,4-trifluorobutoxy)oxonan-2-one
SMILESC[C@@H]1OC(=O)[C@@H](NCl)CCC[C@H](OCCCC(F)(F)F)[C@H]1OCCCC(F)(F)F
InChIInChI=1S/C17H26ClF6NO4/c1-11-14(28-10-4-8-17(22,23)24)13(27-9-3-7-16(19,20)21)6-2-5-12(25-18)15(26)29-11/h11-14,25H,2-10H2,1H3/t11-,12-,13-,14-/m0/s1
InChIKeyITRJYJKBRMALQB-XUXIUFHCSA-N
MW457.84 g/mol
LogP4.67
Rot. Bonds9

About (3S,7S,8S,9S)-3-(chloroamino)-9-methyl-7,8-bis(4,4,4-trifluorobutoxy)oxonan-2-one

(3S,7S,8S,9S)-3-(chloroamino)-9-methyl-7,8-bis(4,4,4-trifluorobutoxy)oxonan-2-one (PubChem CID 90270500) has the molecular formula C17H26ClF6NO4 and a molecular weight of 457.84 g/mol. Its IUPAC name is (3S,7S,8S,9S)-3-(chloroamino)-9-methyl-7,8-bis(4,4,4-trifluorobutoxy)oxonan-2-one.

Molecular Properties

Compound Name(3S,7S,8S,9S)-3-(chloroamino)-9-methyl-7,8-bis(4,4,4-trifluorobutoxy)oxonan-2-one
PubChem CID90270500
Molecular FormulaC17H26ClF6NO4
Molecular Weight457.84 g/mol
Exact Mass457.15
IUPAC Name(3S,7S,8S,9S)-3-(chloroamino)-9-methyl-7,8-bis(4,4,4-trifluorobutoxy)oxonan-2-one
SMILESC[C@@H]1OC(=O)[C@@H](NCl)CCC[C@H](OCCCC(F)(F)F)[C@H]1OCCCC(F)(F)F
InChIInChI=1S/C17H26ClF6NO4/c1-11-14(28-10-4-8-17(22,23)24)13(27-9-3-7-16(19,20)21)6-2-5-12(25-18)15(26)29-11/h11-14,25H,2-10H2,1H3/t11-,12-,13-,14-/m0/s1
InChIKeyITRJYJKBRMALQB-XUXIUFHCSA-N
XLogP4.67
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.84
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,7S,8S,9S)-3-(chloroamino)-9-methyl-7,8-bis(4,4,4-trifluorobutoxy)oxonan-2-one?
The IUPAC name of (3S,7S,8S,9S)-3-(chloroamino)-9-methyl-7,8-bis(4,4,4-trifluorobutoxy)oxonan-2-one (CID 90270500) is (3S,7S,8S,9S)-3-(chloroamino)-9-methyl-7,8-bis(4,4,4-trifluorobutoxy)oxonan-2-one.
What is the SMILES notation for (3S,7S,8S,9S)-3-(chloroamino)-9-methyl-7,8-bis(4,4,4-trifluorobutoxy)oxonan-2-one?
The canonical SMILES for (3S,7S,8S,9S)-3-(chloroamino)-9-methyl-7,8-bis(4,4,4-trifluorobutoxy)oxonan-2-one is C[C@@H]1OC(=O)[C@@H](NCl)CCC[C@H](OCCCC(F)(F)F)[C@H]1OCCCC(F)(F)F.
What is the InChIKey of (3S,7S,8S,9S)-3-(chloroamino)-9-methyl-7,8-bis(4,4,4-trifluorobutoxy)oxonan-2-one?
The InChIKey is ITRJYJKBRMALQB-XUXIUFHCSA-N. The full InChI is InChI=1S/C17H26ClF6NO4/c1-11-14(28-10-4-8-17(22,23)24)13(27-9-3-7-16(19,20)21)6-2-5-12(25-18)15(26)29-11/h11-14,25H,2-10H2,1H3/t11-,12-,13-,14-/m0/s1.
What are the key properties of (3S,7S,8S,9S)-3-(chloroamino)-9-methyl-7,8-bis(4,4,4-trifluorobutoxy)oxonan-2-one?
(3S,7S,8S,9S)-3-(chloroamino)-9-methyl-7,8-bis(4,4,4-trifluorobutoxy)oxonan-2-one has a molecular weight of 457.84 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8S,9S)-3-(chloroamino)-9-methyl-7,8-bis(4,4,4-trifluorobutoxy)oxonan-2-one is sourced from PubChem (CID 90270500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).