(4-chlorophenyl)-(3,4-dihydroxyoxan-2-yl)methanone;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite

C18H16ClF4NO5 — CID 177015303

IUPAC(4-chlorophenyl)-(3,4-dihydroxyoxan-2-yl)methanone;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
SMILESFOc1cccc(C(F)(F)F)n1.O=C(c1ccc(Cl)cc1)C1OCCC(O)C1O
InChIInChI=1S/C12H13ClO4.C6H3F4NO/c13-8-3-1-7(2-4-8)10(15)12-11(16)9(14)5-6-17-12;7-6(8,9)4-2-1-3-5(11-4)12-10/h1-4,9,11-12,14,16H,5-6H2;1-3H
InChIKeyKCVDDYUZSPGVRB-UHFFFAOYSA-N
MW437.77 g/mol
LogP3.40
Rot. Bonds3

About (4-chlorophenyl)-(3,4-dihydroxyoxan-2-yl)methanone;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite

(4-chlorophenyl)-(3,4-dihydroxyoxan-2-yl)methanone;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite (PubChem CID 177015303) has the molecular formula C18H16ClF4NO5 and a molecular weight of 437.77 g/mol. Its IUPAC name is (4-chlorophenyl)-(3,4-dihydroxyoxan-2-yl)methanone;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite.

Molecular Properties

Compound Name(4-chlorophenyl)-(3,4-dihydroxyoxan-2-yl)methanone;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
PubChem CID177015303
Molecular FormulaC18H16ClF4NO5
Molecular Weight437.77 g/mol
Exact Mass437.07
IUPAC Name(4-chlorophenyl)-(3,4-dihydroxyoxan-2-yl)methanone;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
SMILESFOc1cccc(C(F)(F)F)n1.O=C(c1ccc(Cl)cc1)C1OCCC(O)C1O
InChIInChI=1S/C12H13ClO4.C6H3F4NO/c13-8-3-1-7(2-4-8)10(15)12-11(16)9(14)5-6-17-12;7-6(8,9)4-2-1-3-5(11-4)12-10/h1-4,9,11-12,14,16H,5-6H2;1-3H
InChIKeyKCVDDYUZSPGVRB-UHFFFAOYSA-N
XLogP3.40
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.77
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S,5S)-2-[(4-chlorophenyl)-difluoromethyl]-3-hydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-one
CID 171557327
[(3aR,4S,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-(4-chlorophenyl)methanone
CID 171557331
(4-chlorophenyl)-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methanone
CID 171557600
[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]-phenylmethanone
CID 177775648

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-(3,4-dihydroxyoxan-2-yl)methanone;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
The IUPAC name of (4-chlorophenyl)-(3,4-dihydroxyoxan-2-yl)methanone;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite (CID 177015303) is (4-chlorophenyl)-(3,4-dihydroxyoxan-2-yl)methanone;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite.
What is the SMILES notation for (4-chlorophenyl)-(3,4-dihydroxyoxan-2-yl)methanone;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
The canonical SMILES for (4-chlorophenyl)-(3,4-dihydroxyoxan-2-yl)methanone;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite is FOc1cccc(C(F)(F)F)n1.O=C(c1ccc(Cl)cc1)C1OCCC(O)C1O.
What is the InChIKey of (4-chlorophenyl)-(3,4-dihydroxyoxan-2-yl)methanone;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
The InChIKey is KCVDDYUZSPGVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4.C6H3F4NO/c13-8-3-1-7(2-4-8)10(15)12-11(16)9(14)5-6-17-12;7-6(8,9)4-2-1-3-5(11-4)12-10/h1-4,9,11-12,14,16H,5-6H2;1-3H.
What are the key properties of (4-chlorophenyl)-(3,4-dihydroxyoxan-2-yl)methanone;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
(4-chlorophenyl)-(3,4-dihydroxyoxan-2-yl)methanone;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite has a molecular weight of 437.77 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-(3,4-dihydroxyoxan-2-yl)methanone;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite is sourced from PubChem (CID 177015303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).