(2S,3R)-2-(4-bromophenyl)-3-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxetane

C14H10BrF9O — CID 138972306

IUPAC(2S,3R)-2-(4-bromophenyl)-3-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxetane
SMILESC[C@@H]1CO[C@@]1(c1ccc(Br)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H10BrF9O/c1-7-6-25-10(7,8-2-4-9(15)5-3-8)11(16,17)12(18,19)13(20,21)14(22,23)24/h2-5,7H,6H2,1H3/t7-,10+/m1/s1
InChIKeyMYYNKSFNFKFKRZ-XCBNKYQSSA-N
MW445.12 g/mol
LogP5.78
Rot. Bonds4

About (2S,3R)-2-(4-bromophenyl)-3-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxetane

(2S,3R)-2-(4-bromophenyl)-3-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxetane (PubChem CID 138972306) has the molecular formula C14H10BrF9O and a molecular weight of 445.12 g/mol. Its IUPAC name is (2S,3R)-2-(4-bromophenyl)-3-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxetane.

Molecular Properties

Compound Name(2S,3R)-2-(4-bromophenyl)-3-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxetane
PubChem CID138972306
Molecular FormulaC14H10BrF9O
Molecular Weight445.12 g/mol
Exact Mass443.98
IUPAC Name(2S,3R)-2-(4-bromophenyl)-3-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxetane
SMILESC[C@@H]1CO[C@@]1(c1ccc(Br)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H10BrF9O/c1-7-6-25-10(7,8-2-4-9(15)5-3-8)11(16,17)12(18,19)13(20,21)14(22,23)24/h2-5,7H,6H2,1H3/t7-,10+/m1/s1
InChIKeyMYYNKSFNFKFKRZ-XCBNKYQSSA-N
XLogP5.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.12
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(4-bromophenyl)-3-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxetane?
The IUPAC name of (2S,3R)-2-(4-bromophenyl)-3-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxetane (CID 138972306) is (2S,3R)-2-(4-bromophenyl)-3-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxetane.
What is the SMILES notation for (2S,3R)-2-(4-bromophenyl)-3-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxetane?
The canonical SMILES for (2S,3R)-2-(4-bromophenyl)-3-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxetane is C[C@@H]1CO[C@@]1(c1ccc(Br)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (2S,3R)-2-(4-bromophenyl)-3-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxetane?
The InChIKey is MYYNKSFNFKFKRZ-XCBNKYQSSA-N. The full InChI is InChI=1S/C14H10BrF9O/c1-7-6-25-10(7,8-2-4-9(15)5-3-8)11(16,17)12(18,19)13(20,21)14(22,23)24/h2-5,7H,6H2,1H3/t7-,10+/m1/s1.
What are the key properties of (2S,3R)-2-(4-bromophenyl)-3-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxetane?
(2S,3R)-2-(4-bromophenyl)-3-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxetane has a molecular weight of 445.12 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(4-bromophenyl)-3-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxetane is sourced from PubChem (CID 138972306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).