1-[chloro(ethoxy)phosphoryl]-4-(trifluoromethyl)benzene

C9H9ClF3O2P — CID 21054122

IUPAC1-[chloro(ethoxy)phosphoryl]-4-(trifluoromethyl)benzene
SMILESCCOP(=O)(Cl)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H9ClF3O2P/c1-2-15-16(10,14)8-5-3-7(4-6-8)9(11,12)13/h3-6H,2H2,1H3
InChIKeyMRGBHWGXIURXAW-UHFFFAOYSA-N
MW272.59 g/mol
LogP3.80
Rot. Bonds3

About 1-[chloro(ethoxy)phosphoryl]-4-(trifluoromethyl)benzene

1-[chloro(ethoxy)phosphoryl]-4-(trifluoromethyl)benzene (PubChem CID 21054122) has the molecular formula C9H9ClF3O2P and a molecular weight of 272.59 g/mol. Its IUPAC name is 1-[chloro(ethoxy)phosphoryl]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[chloro(ethoxy)phosphoryl]-4-(trifluoromethyl)benzene
PubChem CID21054122
Molecular FormulaC9H9ClF3O2P
Molecular Weight272.59 g/mol
Exact Mass272.00
IUPAC Name1-[chloro(ethoxy)phosphoryl]-4-(trifluoromethyl)benzene
SMILESCCOP(=O)(Cl)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H9ClF3O2P/c1-2-15-16(10,14)8-5-3-7(4-6-8)9(11,12)13/h3-6H,2H2,1H3
InChIKeyMRGBHWGXIURXAW-UHFFFAOYSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.59
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1-[chloro(ethoxy)phosphoryl]-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

Related Compounds

1-(1-diethoxyphosphoryl-2-methylpropan-2-yl)-4-(trifluoromethyl)benzene
CID 171093081
(R)-diethoxyphosphoryl-[4-(trifluoromethyl)phenyl]methanamine
CID 171192056
1-(4-dichlorophosphorylphenoxy)-4-(trifluoromethyl)benzene
CID 71447117
5-diethoxyphosphoryl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazole
CID 102290576
diethoxy-sulfanylidene-[4-(trifluoromethyl)phenoxy]-λ5-phosphane
CID 15582593
2-bromo-1-diethoxyphosphoryl-4-(trifluoromethyl)benzene
CID 166609883
2-diethoxyphosphoryl-5-(trifluoromethyl)aniline
CID 166609975
1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-4-tert-butylbenzene
CID 71662815
N-(diethoxyphosphorylmethyl)-1-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]methanimine
CID 76701477
[hydroxy-[4-(trifluoromethyl)phenyl]phosphoryl]methylphosphonic acid
CID 21054158
(R)-[2,5-bis(trifluoromethyl)phenyl]-diethoxyphosphorylmethanamine
CID 171192268
(S)-[2,5-bis(trifluoromethyl)phenyl]-diethoxyphosphorylmethanamine
CID 171191850

Frequently Asked Questions

What is the IUPAC name of 1-[chloro(ethoxy)phosphoryl]-4-(trifluoromethyl)benzene?
The IUPAC name of 1-[chloro(ethoxy)phosphoryl]-4-(trifluoromethyl)benzene (CID 21054122) is 1-[chloro(ethoxy)phosphoryl]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[chloro(ethoxy)phosphoryl]-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-[chloro(ethoxy)phosphoryl]-4-(trifluoromethyl)benzene is CCOP(=O)(Cl)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[chloro(ethoxy)phosphoryl]-4-(trifluoromethyl)benzene?
The InChIKey is MRGBHWGXIURXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3O2P/c1-2-15-16(10,14)8-5-3-7(4-6-8)9(11,12)13/h3-6H,2H2,1H3.
What are the key properties of 1-[chloro(ethoxy)phosphoryl]-4-(trifluoromethyl)benzene?
1-[chloro(ethoxy)phosphoryl]-4-(trifluoromethyl)benzene has a molecular weight of 272.59 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro(ethoxy)phosphoryl]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 21054122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).