(2R,3R)-2-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-nitrobutanal

C17H15ClFNO3 — CID 124677233

IUPAC(2R,3R)-2-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-nitrobutanal
SMILESO=C[C@H](Cc1cccc(Cl)c1)[C@@H](C[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C17H15ClFNO3/c18-15-3-1-2-12(9-15)8-14(11-21)17(10-20(22)23)13-4-6-16(19)7-5-13/h1-7,9,11,14,17H,8,10H2/t14-,17-/m0/s1
InChIKeyDBGVLPSVYJPYAN-YOEHRIQHSA-N
MW335.76 g/mol
LogP3.90
Rot. Bonds7

About (2R,3R)-2-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-nitrobutanal

(2R,3R)-2-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-nitrobutanal (PubChem CID 124677233) has the molecular formula C17H15ClFNO3 and a molecular weight of 335.76 g/mol. Its IUPAC name is (2R,3R)-2-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-nitrobutanal.

Molecular Properties

Compound Name(2R,3R)-2-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-nitrobutanal
PubChem CID124677233
Molecular FormulaC17H15ClFNO3
Molecular Weight335.76 g/mol
Exact Mass335.07
IUPAC Name(2R,3R)-2-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-nitrobutanal
SMILESO=C[C@H](Cc1cccc(Cl)c1)[C@@H](C[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C17H15ClFNO3/c18-15-3-1-2-12(9-15)8-14(11-21)17(10-20(22)23)13-4-6-16(19)7-5-13/h1-7,9,11,14,17H,8,10H2/t14-,17-/m0/s1
InChIKeyDBGVLPSVYJPYAN-YOEHRIQHSA-N
XLogP3.90
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.76
LogP ≤ 53.90
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

1-[1-bromo-2-(3-chlorophenyl)ethyl]-4-fluorobenzene
CID 55198173
(2S,3S)-2-(2-chlorophenyl)-3-(4-fluorophenyl)-4-nitrobutanal
CID 124677145
2-(3-chlorophenyl)-1-(4-fluorophenyl)ethanol
CID 60797606
1-chloro-3-[(4-fluorophenyl)sulfanylmethyl]benzene
CID 91655656
3-(3-chlorophenyl)-N-ethyl-2-(4-fluorophenyl)propan-1-amine
CID 79441774
2-(3-chlorophenyl)-1-(3,4-difluorophenyl)ethanol
CID 60797621
2-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 60793205
(2S)-2-[(1R)-2-nitro-1-phenylethyl]pentanal;sulfane
CID 160688815
N-[2-(3-chlorophenyl)-1-(4-fluorophenyl)ethyl]propan-1-amine
CID 60818258
(2R,3S)-4,4-dimethoxy-3-(nitromethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]butanal
CID 124677183
2-[(3-chlorophenyl)methyl]-N-ethyl-3-(4-fluorophenyl)propan-1-amine
CID 63523316
1-(2-chloro-4-fluorophenyl)-3-(3-chlorophenyl)-N-methylpropan-2-amine
CID 62600122

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-nitrobutanal?
The IUPAC name of (2R,3R)-2-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-nitrobutanal (CID 124677233) is (2R,3R)-2-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-nitrobutanal.
What is the SMILES notation for (2R,3R)-2-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-nitrobutanal?
The canonical SMILES for (2R,3R)-2-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-nitrobutanal is O=C[C@H](Cc1cccc(Cl)c1)[C@@H](C[N+](=O)[O-])c1ccc(F)cc1.
What is the InChIKey of (2R,3R)-2-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-nitrobutanal?
The InChIKey is DBGVLPSVYJPYAN-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H15ClFNO3/c18-15-3-1-2-12(9-15)8-14(11-21)17(10-20(22)23)13-4-6-16(19)7-5-13/h1-7,9,11,14,17H,8,10H2/t14-,17-/m0/s1.
What are the key properties of (2R,3R)-2-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-nitrobutanal?
(2R,3R)-2-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-nitrobutanal has a molecular weight of 335.76 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-nitrobutanal is sourced from PubChem (CID 124677233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).