2-chloro-4-[(S)-diethoxyphosphoryl(fluoro)methyl]-1-fluorobenzene

C11H14ClF2O3P — CID 125499991

IUPAC2-chloro-4-[(S)-diethoxyphosphoryl(fluoro)methyl]-1-fluorobenzene
SMILESCCOP(=O)(OCC)[C@H](F)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H14ClF2O3P/c1-3-16-18(15,17-4-2)11(14)8-5-6-10(13)9(12)7-8/h5-7,11H,3-4H2,1-2H3/t11-/m0/s1
InChIKeyTWOLBFVLUUAYSR-NSHDSACASA-N
MW298.65 g/mol
LogP4.71
Rot. Bonds6

About 2-chloro-4-[(S)-diethoxyphosphoryl(fluoro)methyl]-1-fluorobenzene

2-chloro-4-[(S)-diethoxyphosphoryl(fluoro)methyl]-1-fluorobenzene (PubChem CID 125499991) has the molecular formula C11H14ClF2O3P and a molecular weight of 298.65 g/mol. Its IUPAC name is 2-chloro-4-[(S)-diethoxyphosphoryl(fluoro)methyl]-1-fluorobenzene.

Molecular Properties

Compound Name2-chloro-4-[(S)-diethoxyphosphoryl(fluoro)methyl]-1-fluorobenzene
PubChem CID125499991
Molecular FormulaC11H14ClF2O3P
Molecular Weight298.65 g/mol
Exact Mass298.03
IUPAC Name2-chloro-4-[(S)-diethoxyphosphoryl(fluoro)methyl]-1-fluorobenzene
SMILESCCOP(=O)(OCC)[C@H](F)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H14ClF2O3P/c1-3-16-18(15,17-4-2)11(14)8-5-6-10(13)9(12)7-8/h5-7,11H,3-4H2,1-2H3/t11-/m0/s1
InChIKeyTWOLBFVLUUAYSR-NSHDSACASA-N
XLogP4.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.65
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloro-4-fluorophenyl)-2-ethoxyacetic acid
CID 83224808
(R)-(4-chlorophenyl)-diethoxyphosphorylmethanamine
CID 2313111
ethyl 2-(3-chloro-4-fluorophenyl)-2-hydroxyacetate
CID 81166639
2-chloro-1-fluoro-4-(1-methoxypropan-2-yl)benzene
CID 130178989
2-(3-chloro-4-fluorophenyl)-2-ethoxyethanamine
CID 81155936
5-[(R)-diethoxyphosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylic acid
CID 168982531
1-(3-chloro-4-fluorophenyl)-N-(2-ethoxyethyl)ethanamine
CID 43590710
ethyl 2-(3-chloro-4-fluorophenyl)-2-(dimethylamino)acetate
CID 116914266
2,6-bis[diethoxyphosphoryl(fluoro)methyl]pyridine
CID 10501969
(S)-(2-chloro-5-fluorophenyl)-diethoxyphosphorylmethanamine
CID 171191766
(R)-(4-chloro-3-methylphenyl)-diethoxyphosphorylmethanamine
CID 171192335
(R)-diethoxyphosphoryl-(3-fluoro-4-methylphenyl)methanamine
CID 171192177

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(S)-diethoxyphosphoryl(fluoro)methyl]-1-fluorobenzene?
The IUPAC name of 2-chloro-4-[(S)-diethoxyphosphoryl(fluoro)methyl]-1-fluorobenzene (CID 125499991) is 2-chloro-4-[(S)-diethoxyphosphoryl(fluoro)methyl]-1-fluorobenzene.
What is the SMILES notation for 2-chloro-4-[(S)-diethoxyphosphoryl(fluoro)methyl]-1-fluorobenzene?
The canonical SMILES for 2-chloro-4-[(S)-diethoxyphosphoryl(fluoro)methyl]-1-fluorobenzene is CCOP(=O)(OCC)[C@H](F)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[(S)-diethoxyphosphoryl(fluoro)methyl]-1-fluorobenzene?
The InChIKey is TWOLBFVLUUAYSR-NSHDSACASA-N. The full InChI is InChI=1S/C11H14ClF2O3P/c1-3-16-18(15,17-4-2)11(14)8-5-6-10(13)9(12)7-8/h5-7,11H,3-4H2,1-2H3/t11-/m0/s1.
What are the key properties of 2-chloro-4-[(S)-diethoxyphosphoryl(fluoro)methyl]-1-fluorobenzene?
2-chloro-4-[(S)-diethoxyphosphoryl(fluoro)methyl]-1-fluorobenzene has a molecular weight of 298.65 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(S)-diethoxyphosphoryl(fluoro)methyl]-1-fluorobenzene is sourced from PubChem (CID 125499991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).