(2S,3S)-2-(2-chlorophenyl)-3-(4-fluorophenyl)-4-nitrobutanal

C16H13ClFNO3 — CID 124677145

IUPAC(2S,3S)-2-(2-chlorophenyl)-3-(4-fluorophenyl)-4-nitrobutanal
SMILESO=C[C@H](c1ccccc1Cl)[C@H](C[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C16H13ClFNO3/c17-16-4-2-1-3-13(16)15(10-20)14(9-19(21)22)11-5-7-12(18)8-6-11/h1-8,10,14-15H,9H2/t14-,15-/m1/s1
InChIKeyFUBDHRIOOXKWOZ-HUUCEWRRSA-N
MW321.74 g/mol
LogP3.82
Rot. Bonds6

About (2S,3S)-2-(2-chlorophenyl)-3-(4-fluorophenyl)-4-nitrobutanal

(2S,3S)-2-(2-chlorophenyl)-3-(4-fluorophenyl)-4-nitrobutanal (PubChem CID 124677145) has the molecular formula C16H13ClFNO3 and a molecular weight of 321.74 g/mol. Its IUPAC name is (2S,3S)-2-(2-chlorophenyl)-3-(4-fluorophenyl)-4-nitrobutanal.

Molecular Properties

Compound Name(2S,3S)-2-(2-chlorophenyl)-3-(4-fluorophenyl)-4-nitrobutanal
PubChem CID124677145
Molecular FormulaC16H13ClFNO3
Molecular Weight321.74 g/mol
Exact Mass321.06
IUPAC Name(2S,3S)-2-(2-chlorophenyl)-3-(4-fluorophenyl)-4-nitrobutanal
SMILESO=C[C@H](c1ccccc1Cl)[C@H](C[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C16H13ClFNO3/c17-16-4-2-1-3-13(16)15(10-20)14(9-19(21)22)11-5-7-12(18)8-6-11/h1-8,10,14-15H,9H2/t14-,15-/m1/s1
InChIKeyFUBDHRIOOXKWOZ-HUUCEWRRSA-N
XLogP3.82
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.74
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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,3R)-2-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-nitrobutanal
CID 124677233
1-chloro-2-[(2S,3S)-1,3-dinitropentan-2-yl]benzene
CID 15940431
(1S)-1-(2-chlorophenyl)-2-nitroethanol
CID 11550196
1-chloro-4-[(2S,3S)-3-(4-chlorophenyl)-1,4-dinitrobutan-2-yl]benzene
CID 135062233
methyl (3R,4S)-4-(4-fluorophenyl)-5-nitro-3-phenylpentanoate
CID 44604177
(3S)-3-(4-fluorophenyl)-4-nitrobutanal;sulfane
CID 159653102
(2R,3S)-2-methyl-3-naphthalen-1-yl-4-nitrobutanal
CID 132555484
(2S)-2-[(1R)-2-nitro-1-phenylethyl]pentanal;sulfane
CID 160688815
2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 25212831
2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 139180906
2-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethanamine
CID 15031
(2S,3R)-2-methyl-4-nitro-3-[4-(trifluoromethyl)phenyl]butanal
CID 101476861

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(2-chlorophenyl)-3-(4-fluorophenyl)-4-nitrobutanal?
The IUPAC name of (2S,3S)-2-(2-chlorophenyl)-3-(4-fluorophenyl)-4-nitrobutanal (CID 124677145) is (2S,3S)-2-(2-chlorophenyl)-3-(4-fluorophenyl)-4-nitrobutanal.
What is the SMILES notation for (2S,3S)-2-(2-chlorophenyl)-3-(4-fluorophenyl)-4-nitrobutanal?
The canonical SMILES for (2S,3S)-2-(2-chlorophenyl)-3-(4-fluorophenyl)-4-nitrobutanal is O=C[C@H](c1ccccc1Cl)[C@H](C[N+](=O)[O-])c1ccc(F)cc1.
What is the InChIKey of (2S,3S)-2-(2-chlorophenyl)-3-(4-fluorophenyl)-4-nitrobutanal?
The InChIKey is FUBDHRIOOXKWOZ-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H13ClFNO3/c17-16-4-2-1-3-13(16)15(10-20)14(9-19(21)22)11-5-7-12(18)8-6-11/h1-8,10,14-15H,9H2/t14-,15-/m1/s1.
What are the key properties of (2S,3S)-2-(2-chlorophenyl)-3-(4-fluorophenyl)-4-nitrobutanal?
(2S,3S)-2-(2-chlorophenyl)-3-(4-fluorophenyl)-4-nitrobutanal has a molecular weight of 321.74 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(2-chlorophenyl)-3-(4-fluorophenyl)-4-nitrobutanal is sourced from PubChem (CID 124677145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).