2-chloro-1-(4-nitro-3-propylphenoxy)-4-(trifluoromethyl)benzene

C16H13ClF3NO3 — CID 57129791

IUPAC2-chloro-1-(4-nitro-3-propylphenoxy)-4-(trifluoromethyl)benzene
SMILESCCCc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H13ClF3NO3/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/h4-9H,2-3H2,1H3
InChIKeyQVUDRDHFXAHPPO-UHFFFAOYSA-N
MW359.73 g/mol
LogP6.01
Rot. Bonds5

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

2-chloro-1-(4-nitro-3-propylphenoxy)-4-(trifluoromethyl)benzene (PubChem CID 57129791) has the molecular formula C16H13ClF3NO3 and a molecular weight of 359.73 g/mol. Its IUPAC name is 2-chloro-1-(4-nitro-3-propylphenoxy)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-chloro-1-(4-nitro-3-propylphenoxy)-4-(trifluoromethyl)benzene
PubChem CID57129791
Molecular FormulaC16H13ClF3NO3
Molecular Weight359.73 g/mol
Exact Mass359.05
IUPAC Name2-chloro-1-(4-nitro-3-propylphenoxy)-4-(trifluoromethyl)benzene
SMILESCCCc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H13ClF3NO3/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/h4-9H,2-3H2,1H3
InChIKeyQVUDRDHFXAHPPO-UHFFFAOYSA-N
XLogP6.01
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.73
LogP ≤ 56.01
H-Bond Donors ≤ 50
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'}

Analyze 2-chloro-1-(4-nitro-3-propylphenoxy)-4-(trifluoromethyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4-nitro-3-propylphenoxy)-4-(trifluoromethyl)benzene?
The IUPAC name of 2-chloro-1-(4-nitro-3-propylphenoxy)-4-(trifluoromethyl)benzene (CID 57129791) is 2-chloro-1-(4-nitro-3-propylphenoxy)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-chloro-1-(4-nitro-3-propylphenoxy)-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-chloro-1-(4-nitro-3-propylphenoxy)-4-(trifluoromethyl)benzene is CCCc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-1-(4-nitro-3-propylphenoxy)-4-(trifluoromethyl)benzene?
The InChIKey is QVUDRDHFXAHPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3NO3/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/h4-9H,2-3H2,1H3.
What are the key properties of 2-chloro-1-(4-nitro-3-propylphenoxy)-4-(trifluoromethyl)benzene?
2-chloro-1-(4-nitro-3-propylphenoxy)-4-(trifluoromethyl)benzene has a molecular weight of 359.73 g/mol, XLogP of 6.01, 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-propylphenoxy)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 57129791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).