3-chloro-1-(4-fluoro-2-nitrophenyl)propane-1,2-diol

C9H9ClFNO4 — CID 171862478

IUPAC3-chloro-1-(4-fluoro-2-nitrophenyl)propane-1,2-diol
SMILESO=[N+]([O-])c1cc(F)ccc1C(O)C(O)CCl
InChIInChI=1S/C9H9ClFNO4/c10-4-8(13)9(14)6-2-1-5(11)3-7(6)12(15)16/h1-3,8-9,13-14H,4H2
InChIKeySVENBFOAIMWBSO-UHFFFAOYSA-N
MW249.62 g/mol
LogP1.37
Rot. Bonds4

About 3-chloro-1-(4-fluoro-2-nitrophenyl)propane-1,2-diol

3-chloro-1-(4-fluoro-2-nitrophenyl)propane-1,2-diol (PubChem CID 171862478) has the molecular formula C9H9ClFNO4 and a molecular weight of 249.62 g/mol. Its IUPAC name is 3-chloro-1-(4-fluoro-2-nitrophenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-chloro-1-(4-fluoro-2-nitrophenyl)propane-1,2-diol
PubChem CID171862478
Molecular FormulaC9H9ClFNO4
Molecular Weight249.62 g/mol
Exact Mass249.02
IUPAC Name3-chloro-1-(4-fluoro-2-nitrophenyl)propane-1,2-diol
SMILESO=[N+]([O-])c1cc(F)ccc1C(O)C(O)CCl
InChIInChI=1S/C9H9ClFNO4/c10-4-8(13)9(14)6-2-1-5(11)3-7(6)12(15)16/h1-3,8-9,13-14H,4H2
InChIKeySVENBFOAIMWBSO-UHFFFAOYSA-N
XLogP1.37
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.62
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

3-chloro-1-(4-chloro-2-nitrophenyl)propane-1,2-diol
CID 171862476
1-(4-fluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol
CID 171890662
3-chloro-1-(2-fluoro-3-nitrophenyl)propane-1,2-diol
CID 171862483
3-chloro-1-(2-chloro-4-fluorophenyl)propane-1,2-diol
CID 171861599
3-amino-1-(4-chloro-2-nitrophenyl)propane-1,2-diol
CID 170828464
4-(5-fluoro-2-nitrophenyl)-3,4-dihydroxybutanenitrile
CID 171901410
2-(3-chloro-1,2-dihydroxypropyl)-4-fluorobenzoic acid
CID 171862314
(1R)-1-(4-fluoro-2-nitrophenyl)propan-1-amine
CID 131159061
(1R,2S)-1-amino-1-(4-fluoro-2-nitrophenyl)-3-methylbutan-2-ol
CID 171262745
(1S)-3-fluoro-1-(4-fluoro-2-nitrophenyl)propan-1-amine
CID 171225652
1-(4-bromo-2-nitrophenyl)propane-1,2,3-triol
CID 170818974
S-[3-(5-fluoro-2-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822378

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(4-fluoro-2-nitrophenyl)propane-1,2-diol?
The IUPAC name of 3-chloro-1-(4-fluoro-2-nitrophenyl)propane-1,2-diol (CID 171862478) is 3-chloro-1-(4-fluoro-2-nitrophenyl)propane-1,2-diol.
What is the SMILES notation for 3-chloro-1-(4-fluoro-2-nitrophenyl)propane-1,2-diol?
The canonical SMILES for 3-chloro-1-(4-fluoro-2-nitrophenyl)propane-1,2-diol is O=[N+]([O-])c1cc(F)ccc1C(O)C(O)CCl.
What is the InChIKey of 3-chloro-1-(4-fluoro-2-nitrophenyl)propane-1,2-diol?
The InChIKey is SVENBFOAIMWBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFNO4/c10-4-8(13)9(14)6-2-1-5(11)3-7(6)12(15)16/h1-3,8-9,13-14H,4H2.
What are the key properties of 3-chloro-1-(4-fluoro-2-nitrophenyl)propane-1,2-diol?
3-chloro-1-(4-fluoro-2-nitrophenyl)propane-1,2-diol has a molecular weight of 249.62 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(4-fluoro-2-nitrophenyl)propane-1,2-diol is sourced from PubChem (CID 171862478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).