(1S,4S)-1,4-bis(4-chloro-2-fluoro-5-nitrophenyl)butane-1,4-diol

C16H12Cl2F2N2O6 — CID 58226846

IUPAC(1S,4S)-1,4-bis(4-chloro-2-fluoro-5-nitrophenyl)butane-1,4-diol
SMILESO=[N+]([O-])c1cc([C@@H](O)CC[C@H](O)c2cc([N+](=O)[O-])c(Cl)cc2F)c(F)cc1Cl
InChIInChI=1S/C16H12Cl2F2N2O6/c17-9-5-11(19)7(3-13(9)21(25)26)15(23)1-2-16(24)8-4-14(22(27)28)10(18)6-12(8)20/h3-6,15-16,23-24H,1-2H2/t15-,16-/m0/s1
InChIKeyCAXZNRBDCSSKBX-HOTGVXAUSA-N
MW437.18 g/mol
LogP4.64
Rot. Bonds7

About (1S,4S)-1,4-bis(4-chloro-2-fluoro-5-nitrophenyl)butane-1,4-diol

(1S,4S)-1,4-bis(4-chloro-2-fluoro-5-nitrophenyl)butane-1,4-diol (PubChem CID 58226846) has the molecular formula C16H12Cl2F2N2O6 and a molecular weight of 437.18 g/mol. Its IUPAC name is (1S,4S)-1,4-bis(4-chloro-2-fluoro-5-nitrophenyl)butane-1,4-diol.

Molecular Properties

Compound Name(1S,4S)-1,4-bis(4-chloro-2-fluoro-5-nitrophenyl)butane-1,4-diol
PubChem CID58226846
Molecular FormulaC16H12Cl2F2N2O6
Molecular Weight437.18 g/mol
Exact Mass436.00
IUPAC Name(1S,4S)-1,4-bis(4-chloro-2-fluoro-5-nitrophenyl)butane-1,4-diol
SMILESO=[N+]([O-])c1cc([C@@H](O)CC[C@H](O)c2cc([N+](=O)[O-])c(Cl)cc2F)c(F)cc1Cl
InChIInChI=1S/C16H12Cl2F2N2O6/c17-9-5-11(19)7(3-13(9)21(25)26)15(23)1-2-16(24)8-4-14(22(27)28)10(18)6-12(8)20/h3-6,15-16,23-24H,1-2H2/t15-,16-/m0/s1
InChIKeyCAXZNRBDCSSKBX-HOTGVXAUSA-N
XLogP4.64
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.18
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-1,4-bis(4-chloro-2-fluoro-5-nitrophenyl)butane-1,4-diol?
The IUPAC name of (1S,4S)-1,4-bis(4-chloro-2-fluoro-5-nitrophenyl)butane-1,4-diol (CID 58226846) is (1S,4S)-1,4-bis(4-chloro-2-fluoro-5-nitrophenyl)butane-1,4-diol.
What is the SMILES notation for (1S,4S)-1,4-bis(4-chloro-2-fluoro-5-nitrophenyl)butane-1,4-diol?
The canonical SMILES for (1S,4S)-1,4-bis(4-chloro-2-fluoro-5-nitrophenyl)butane-1,4-diol is O=[N+]([O-])c1cc([C@@H](O)CC[C@H](O)c2cc([N+](=O)[O-])c(Cl)cc2F)c(F)cc1Cl.
What is the InChIKey of (1S,4S)-1,4-bis(4-chloro-2-fluoro-5-nitrophenyl)butane-1,4-diol?
The InChIKey is CAXZNRBDCSSKBX-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H12Cl2F2N2O6/c17-9-5-11(19)7(3-13(9)21(25)26)15(23)1-2-16(24)8-4-14(22(27)28)10(18)6-12(8)20/h3-6,15-16,23-24H,1-2H2/t15-,16-/m0/s1.
What are the key properties of (1S,4S)-1,4-bis(4-chloro-2-fluoro-5-nitrophenyl)butane-1,4-diol?
(1S,4S)-1,4-bis(4-chloro-2-fluoro-5-nitrophenyl)butane-1,4-diol has a molecular weight of 437.18 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-1,4-bis(4-chloro-2-fluoro-5-nitrophenyl)butane-1,4-diol is sourced from PubChem (CID 58226846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).