2-chloro-1-(4-nitro-3-prop-2-enylphenoxy)-4-(trifluoromethyl)benzene

C16H11ClF3NO3 — CID 57279143

IUPAC2-chloro-1-(4-nitro-3-prop-2-enylphenoxy)-4-(trifluoromethyl)benzene
SMILESC=CCc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H11ClF3NO3/c1-2-3-10-8-12(5-6-14(10)21(22)23)24-15-7-4-11(9-13(15)17)16(18,19)20/h2,4-9H,1,3H2
InChIKeyDYNSYFUIFAMWAK-UHFFFAOYSA-N
MW357.72 g/mol
LogP5.79
Rot. Bonds5

About 2-chloro-1-(4-nitro-3-prop-2-enylphenoxy)-4-(trifluoromethyl)benzene

2-chloro-1-(4-nitro-3-prop-2-enylphenoxy)-4-(trifluoromethyl)benzene (PubChem CID 57279143) has the molecular formula C16H11ClF3NO3 and a molecular weight of 357.72 g/mol. Its IUPAC name is 2-chloro-1-(4-nitro-3-prop-2-enylphenoxy)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-chloro-1-(4-nitro-3-prop-2-enylphenoxy)-4-(trifluoromethyl)benzene
PubChem CID57279143
Molecular FormulaC16H11ClF3NO3
Molecular Weight357.72 g/mol
Exact Mass357.04
IUPAC Name2-chloro-1-(4-nitro-3-prop-2-enylphenoxy)-4-(trifluoromethyl)benzene
SMILESC=CCc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H11ClF3NO3/c1-2-3-10-8-12(5-6-14(10)21(22)23)24-15-7-4-11(9-13(15)17)16(18,19)20/h2,4-9H,1,3H2
InChIKeyDYNSYFUIFAMWAK-UHFFFAOYSA-N
XLogP5.79
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.72
LogP ≤ 55.79
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4-nitro-3-prop-2-enylphenoxy)-4-(trifluoromethyl)benzene?
The IUPAC name of 2-chloro-1-(4-nitro-3-prop-2-enylphenoxy)-4-(trifluoromethyl)benzene (CID 57279143) is 2-chloro-1-(4-nitro-3-prop-2-enylphenoxy)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-chloro-1-(4-nitro-3-prop-2-enylphenoxy)-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-chloro-1-(4-nitro-3-prop-2-enylphenoxy)-4-(trifluoromethyl)benzene is C=CCc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-1-(4-nitro-3-prop-2-enylphenoxy)-4-(trifluoromethyl)benzene?
The InChIKey is DYNSYFUIFAMWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3NO3/c1-2-3-10-8-12(5-6-14(10)21(22)23)24-15-7-4-11(9-13(15)17)16(18,19)20/h2,4-9H,1,3H2.
What are the key properties of 2-chloro-1-(4-nitro-3-prop-2-enylphenoxy)-4-(trifluoromethyl)benzene?
2-chloro-1-(4-nitro-3-prop-2-enylphenoxy)-4-(trifluoromethyl)benzene has a molecular weight of 357.72 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4-nitro-3-prop-2-enylphenoxy)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 57279143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).