(Z)-4,4-difluoro-3-methyl-1-(4-nitrophenyl)but-2-en-1-ol

C11H11F2NO3 — CID 11644413

IUPAC(Z)-4,4-difluoro-3-methyl-1-(4-nitrophenyl)but-2-en-1-ol
SMILESC/C(=C/C(O)c1ccc([N+](=O)[O-])cc1)C(F)F
InChIInChI=1S/C11H11F2NO3/c1-7(11(12)13)6-10(15)8-2-4-9(5-3-8)14(16)17/h2-6,10-11,15H,1H3/b7-6-
InChIKeyVXIHBJISZIZLPA-SREVYHEPSA-N
MW243.21 g/mol
LogP2.84
Rot. Bonds4

About (Z)-4,4-difluoro-3-methyl-1-(4-nitrophenyl)but-2-en-1-ol

(Z)-4,4-difluoro-3-methyl-1-(4-nitrophenyl)but-2-en-1-ol (PubChem CID 11644413) has the molecular formula C11H11F2NO3 and a molecular weight of 243.21 g/mol. Its IUPAC name is (Z)-4,4-difluoro-3-methyl-1-(4-nitrophenyl)but-2-en-1-ol.

Molecular Properties

Compound Name(Z)-4,4-difluoro-3-methyl-1-(4-nitrophenyl)but-2-en-1-ol
PubChem CID11644413
Molecular FormulaC11H11F2NO3
Molecular Weight243.21 g/mol
Exact Mass243.07
IUPAC Name(Z)-4,4-difluoro-3-methyl-1-(4-nitrophenyl)but-2-en-1-ol
SMILESC/C(=C/C(O)c1ccc([N+](=O)[O-])cc1)C(F)F
InChIInChI=1S/C11H11F2NO3/c1-7(11(12)13)6-10(15)8-2-4-9(5-3-8)14(16)17/h2-6,10-11,15H,1H3/b7-6-
InChIKeyVXIHBJISZIZLPA-SREVYHEPSA-N
XLogP2.84
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

bis(4-nitrophenyl)methanol
CID 12768612
1-(difluoromethyl)-4-nitrobenzene
CID 640443
(E)-1-(4-chlorophenyl)-2-methyl-3-(4-nitrophenyl)prop-2-en-1-ol
CID 46868797
1-amino-1-(4-nitrophenyl)propan-2-ol
CID 55268505
4-nitrophenol;propan-2-one
CID 18924338
3-[hydroxy-(4-nitrophenyl)methyl]but-3-en-2-one
CID 11138668
4-nitrophenol
CID 88714583
(2S,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanal
CID 11858496
(3S,4S)-4-hydroxy-3-methyl-4-(4-nitrophenyl)butan-2-one
CID 101240707
N-[1-(4-nitrophenyl)-2-oxoethyl]acetamide
CID 174881625
4-nitrophenol;phosphane
CID 157153413
1-chloro-1-(4-nitrophenyl)propan-2-one
CID 13381943

Frequently Asked Questions

What is the IUPAC name of (Z)-4,4-difluoro-3-methyl-1-(4-nitrophenyl)but-2-en-1-ol?
The IUPAC name of (Z)-4,4-difluoro-3-methyl-1-(4-nitrophenyl)but-2-en-1-ol (CID 11644413) is (Z)-4,4-difluoro-3-methyl-1-(4-nitrophenyl)but-2-en-1-ol.
What is the SMILES notation for (Z)-4,4-difluoro-3-methyl-1-(4-nitrophenyl)but-2-en-1-ol?
The canonical SMILES for (Z)-4,4-difluoro-3-methyl-1-(4-nitrophenyl)but-2-en-1-ol is C/C(=C/C(O)c1ccc([N+](=O)[O-])cc1)C(F)F.
What is the InChIKey of (Z)-4,4-difluoro-3-methyl-1-(4-nitrophenyl)but-2-en-1-ol?
The InChIKey is VXIHBJISZIZLPA-SREVYHEPSA-N. The full InChI is InChI=1S/C11H11F2NO3/c1-7(11(12)13)6-10(15)8-2-4-9(5-3-8)14(16)17/h2-6,10-11,15H,1H3/b7-6-.
What are the key properties of (Z)-4,4-difluoro-3-methyl-1-(4-nitrophenyl)but-2-en-1-ol?
(Z)-4,4-difluoro-3-methyl-1-(4-nitrophenyl)but-2-en-1-ol has a molecular weight of 243.21 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4,4-difluoro-3-methyl-1-(4-nitrophenyl)but-2-en-1-ol is sourced from PubChem (CID 11644413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).