(2S,3R,6S)-2-(4-fluoro-3-nitrophenyl)-6-methyl-3-prop-1-en-2-yloxane

C15H18FNO3 — CID 134849321

IUPAC(2S,3R,6S)-2-(4-fluoro-3-nitrophenyl)-6-methyl-3-prop-1-en-2-yloxane
SMILESC=C(C)[C@H]1CC[C@H](C)O[C@@H]1c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C15H18FNO3/c1-9(2)12-6-4-10(3)20-15(12)11-5-7-13(16)14(8-11)17(18)19/h5,7-8,10,12,15H,1,4,6H2,2-3H3/t10-,12+,15+/m0/s1
InChIKeyBMIFJBUOOFKXAG-JVLSTEMRSA-N
MW279.31 g/mol
LogP4.17
Rot. Bonds3

About (2S,3R,6S)-2-(4-fluoro-3-nitrophenyl)-6-methyl-3-prop-1-en-2-yloxane

(2S,3R,6S)-2-(4-fluoro-3-nitrophenyl)-6-methyl-3-prop-1-en-2-yloxane (PubChem CID 134849321) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is (2S,3R,6S)-2-(4-fluoro-3-nitrophenyl)-6-methyl-3-prop-1-en-2-yloxane.

Molecular Properties

Compound Name(2S,3R,6S)-2-(4-fluoro-3-nitrophenyl)-6-methyl-3-prop-1-en-2-yloxane
PubChem CID134849321
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Name(2S,3R,6S)-2-(4-fluoro-3-nitrophenyl)-6-methyl-3-prop-1-en-2-yloxane
SMILESC=C(C)[C@H]1CC[C@H](C)O[C@@H]1c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C15H18FNO3/c1-9(2)12-6-4-10(3)20-15(12)11-5-7-13(16)14(8-11)17(18)19/h5,7-8,10,12,15H,1,4,6H2,2-3H3/t10-,12+,15+/m0/s1
InChIKeyBMIFJBUOOFKXAG-JVLSTEMRSA-N
XLogP4.17
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,6R)-2-(4-fluorophenyl)-6-methyl-3-prop-1-en-2-yloxane
CID 101459506
(2S)-2-(4-fluoro-3-nitrophenyl)azetidine
CID 55278282
(4S)-4-(4-fluoro-3-nitrophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171186807
2-(4-fluoro-3-nitrophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline
CID 141309201
[(1R,4S)-3-(4-fluoro-3-nitrobenzoyl)-2-bicyclo[2.2.1]heptanyl]-(4-fluoro-3-nitrophenyl)methanone
CID 10646275
1-fluoro-4-methylsulfanyl-2-nitrobenzene
CID 18509240
1-fluoro-4-iodo-2-nitrobenzene
CID 14590582
(3S)-3-(4-fluoro-3-nitrophenyl)morpholine;hydrochloride
CID 171193204
N-(cyclopropylmethyl)-4-fluoro-3-nitrobenzamide
CID 43244057
(4-fluoro-3-nitrophenyl)-methoxymethanol
CID 174484275
6-(4-fluoro-3-nitrophenyl)-2,5-dimethyl-4,5-dihydropyridazin-3-one
CID 22167843
4-chloro-N-[(5-methyloxolan-2-yl)methyl]-2-nitroaniline
CID 82834450

Frequently Asked Questions

What is the IUPAC name of (2S,3R,6S)-2-(4-fluoro-3-nitrophenyl)-6-methyl-3-prop-1-en-2-yloxane?
The IUPAC name of (2S,3R,6S)-2-(4-fluoro-3-nitrophenyl)-6-methyl-3-prop-1-en-2-yloxane (CID 134849321) is (2S,3R,6S)-2-(4-fluoro-3-nitrophenyl)-6-methyl-3-prop-1-en-2-yloxane.
What is the SMILES notation for (2S,3R,6S)-2-(4-fluoro-3-nitrophenyl)-6-methyl-3-prop-1-en-2-yloxane?
The canonical SMILES for (2S,3R,6S)-2-(4-fluoro-3-nitrophenyl)-6-methyl-3-prop-1-en-2-yloxane is C=C(C)[C@H]1CC[C@H](C)O[C@@H]1c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of (2S,3R,6S)-2-(4-fluoro-3-nitrophenyl)-6-methyl-3-prop-1-en-2-yloxane?
The InChIKey is BMIFJBUOOFKXAG-JVLSTEMRSA-N. The full InChI is InChI=1S/C15H18FNO3/c1-9(2)12-6-4-10(3)20-15(12)11-5-7-13(16)14(8-11)17(18)19/h5,7-8,10,12,15H,1,4,6H2,2-3H3/t10-,12+,15+/m0/s1.
What are the key properties of (2S,3R,6S)-2-(4-fluoro-3-nitrophenyl)-6-methyl-3-prop-1-en-2-yloxane?
(2S,3R,6S)-2-(4-fluoro-3-nitrophenyl)-6-methyl-3-prop-1-en-2-yloxane has a molecular weight of 279.31 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6S)-2-(4-fluoro-3-nitrophenyl)-6-methyl-3-prop-1-en-2-yloxane is sourced from PubChem (CID 134849321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).