4-(3,5-difluoro-4-nitrophenyl)but-3-en-1-ol

C10H9F2NO3 — CID 170477214

IUPAC4-(3,5-difluoro-4-nitrophenyl)but-3-en-1-ol
SMILESO=[N+]([O-])c1c(F)cc(C=CCCO)cc1F
InChIInChI=1S/C10H9F2NO3/c11-8-5-7(3-1-2-4-14)6-9(12)10(8)13(15)16/h1,3,5-6,14H,2,4H2
InChIKeyIHQDMGRGAPYHPA-UHFFFAOYSA-N
MW229.18 g/mol
LogP2.27
Rot. Bonds4

About 4-(3,5-difluoro-4-nitrophenyl)but-3-en-1-ol

4-(3,5-difluoro-4-nitrophenyl)but-3-en-1-ol (PubChem CID 170477214) has the molecular formula C10H9F2NO3 and a molecular weight of 229.18 g/mol. Its IUPAC name is 4-(3,5-difluoro-4-nitrophenyl)but-3-en-1-ol.

Molecular Properties

Compound Name4-(3,5-difluoro-4-nitrophenyl)but-3-en-1-ol
PubChem CID170477214
Molecular FormulaC10H9F2NO3
Molecular Weight229.18 g/mol
Exact Mass229.06
IUPAC Name4-(3,5-difluoro-4-nitrophenyl)but-3-en-1-ol
SMILESO=[N+]([O-])c1c(F)cc(C=CCCO)cc1F
InChIInChI=1S/C10H9F2NO3/c11-8-5-7(3-1-2-4-14)6-9(12)10(8)13(15)16/h1,3,5-6,14H,2,4H2
InChIKeyIHQDMGRGAPYHPA-UHFFFAOYSA-N
XLogP2.27
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.18
LogP ≤ 52.27
H-Bond Donors ≤ 51
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

5-(3-chloroprop-1-enyl)-1,3-difluoro-2-nitrobenzene
CID 169477951
4-(3,5-difluoro-4-nitrophenyl)but-3-enamide
CID 170798572
4-(3-methyl-5-nitrophenyl)but-3-en-1-ol
CID 170477002
4-(4-bromobut-1-enyl)-2-fluoro-6-nitrophenol
CID 170498109
methyl 5-(4-hydroxybut-1-enyl)-2-methyl-3-nitrobenzoate
CID 170477519
2-fluoro-5-(4-hydroxybut-1-enyl)benzaldehyde
CID 170476436
2-fluoro-5-(4-hydroxybut-1-enyl)phenol
CID 170476152
(E)-3-(3-fluoro-5-formyl-4-nitrophenyl)prop-2-enoic acid
CID 171015121
2-[2-fluoro-5-(4-hydroxybut-1-enyl)phenyl]acetic acid
CID 170477059
(Z)-4-[3,5-bis(trifluoromethyl)phenyl]but-3-en-1-ol
CID 118168632
4-(2-amino-4,5-difluorophenyl)but-3-en-1-ol
CID 170476602
4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-en-1-ol
CID 170477477

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluoro-4-nitrophenyl)but-3-en-1-ol?
The IUPAC name of 4-(3,5-difluoro-4-nitrophenyl)but-3-en-1-ol (CID 170477214) is 4-(3,5-difluoro-4-nitrophenyl)but-3-en-1-ol.
What is the SMILES notation for 4-(3,5-difluoro-4-nitrophenyl)but-3-en-1-ol?
The canonical SMILES for 4-(3,5-difluoro-4-nitrophenyl)but-3-en-1-ol is O=[N+]([O-])c1c(F)cc(C=CCCO)cc1F.
What is the InChIKey of 4-(3,5-difluoro-4-nitrophenyl)but-3-en-1-ol?
The InChIKey is IHQDMGRGAPYHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO3/c11-8-5-7(3-1-2-4-14)6-9(12)10(8)13(15)16/h1,3,5-6,14H,2,4H2.
What are the key properties of 4-(3,5-difluoro-4-nitrophenyl)but-3-en-1-ol?
4-(3,5-difluoro-4-nitrophenyl)but-3-en-1-ol has a molecular weight of 229.18 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluoro-4-nitrophenyl)but-3-en-1-ol is sourced from PubChem (CID 170477214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).