(3R)-3-(4-fluorophenyl)-4-nitro-1-phenylbutan-1-one

C16H14FNO3 — CID 102399044

IUPAC(3R)-3-(4-fluorophenyl)-4-nitro-1-phenylbutan-1-one
SMILESO=C(C[C@@H](C[N+](=O)[O-])c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C16H14FNO3/c17-15-8-6-12(7-9-15)14(11-18(20)21)10-16(19)13-4-2-1-3-5-13/h1-9,14H,10-11H2/t14-/m0/s1
InChIKeyZZIPIVJHALBYOZ-AWEZNQCLSA-N
MW287.29 g/mol
LogP3.46
Rot. Bonds6

About (3R)-3-(4-fluorophenyl)-4-nitro-1-phenylbutan-1-one

(3R)-3-(4-fluorophenyl)-4-nitro-1-phenylbutan-1-one (PubChem CID 102399044) has the molecular formula C16H14FNO3 and a molecular weight of 287.29 g/mol. Its IUPAC name is (3R)-3-(4-fluorophenyl)-4-nitro-1-phenylbutan-1-one.

Molecular Properties

Compound Name(3R)-3-(4-fluorophenyl)-4-nitro-1-phenylbutan-1-one
PubChem CID102399044
Molecular FormulaC16H14FNO3
Molecular Weight287.29 g/mol
Exact Mass287.10
IUPAC Name(3R)-3-(4-fluorophenyl)-4-nitro-1-phenylbutan-1-one
SMILESO=C(C[C@@H](C[N+](=O)[O-])c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C16H14FNO3/c17-15-8-6-12(7-9-15)14(11-18(20)21)10-16(19)13-4-2-1-3-5-13/h1-9,14H,10-11H2/t14-/m0/s1
InChIKeyZZIPIVJHALBYOZ-AWEZNQCLSA-N
XLogP3.46
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5R)-6-nitro-1,5-diphenylhexane-1,3-dione
CID 132837335
(5R)-6-nitro-1-phenyl-5-[4-(trifluoromethyl)phenyl]hexane-1,3-dione
CID 132837344
(3R)-4-nitro-3-phenylbutanoic acid
CID 26339937
3-[4-(morpholin-4-ylmethyl)phenyl]-4-nitro-1-phenylbutan-1-one
CID 11233987
ethyl (3R)-3-(4-fluorophenyl)-4-nitrobutanoate
CID 124563659
ethyl (3S)-3-(4-fluorophenyl)-4-nitrobutanoate
CID 124563660
4,4,4-trifluoro-3-(nitromethyl)-1-phenylbutan-1-one
CID 14931928
(3S)-1-(2-bromophenyl)-4-nitro-3-phenylbutan-1-one
CID 146163753
1-(2-methylphenyl)-4-nitro-3-phenylbutan-1-one
CID 72747344
1-(4-bromophenyl)-3-(4-tert-butylphenyl)-4-nitrobutan-1-one
CID 164906580
methyl (3R,4S)-4-(4-fluorophenyl)-5-nitro-3-phenylpentanoate
CID 44604177
(5R)-6-nitro-5-phenylhexan-3-one
CID 16720921

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-fluorophenyl)-4-nitro-1-phenylbutan-1-one?
The IUPAC name of (3R)-3-(4-fluorophenyl)-4-nitro-1-phenylbutan-1-one (CID 102399044) is (3R)-3-(4-fluorophenyl)-4-nitro-1-phenylbutan-1-one.
What is the SMILES notation for (3R)-3-(4-fluorophenyl)-4-nitro-1-phenylbutan-1-one?
The canonical SMILES for (3R)-3-(4-fluorophenyl)-4-nitro-1-phenylbutan-1-one is O=C(C[C@@H](C[N+](=O)[O-])c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of (3R)-3-(4-fluorophenyl)-4-nitro-1-phenylbutan-1-one?
The InChIKey is ZZIPIVJHALBYOZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H14FNO3/c17-15-8-6-12(7-9-15)14(11-18(20)21)10-16(19)13-4-2-1-3-5-13/h1-9,14H,10-11H2/t14-/m0/s1.
What are the key properties of (3R)-3-(4-fluorophenyl)-4-nitro-1-phenylbutan-1-one?
(3R)-3-(4-fluorophenyl)-4-nitro-1-phenylbutan-1-one has a molecular weight of 287.29 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-fluorophenyl)-4-nitro-1-phenylbutan-1-one is sourced from PubChem (CID 102399044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).