7-tert-butyl-2-(1,2-difluoro-1-phosphanylethyl)-2H-chromene-3-carboxylic acid

C16H19F2O3P — CID 142174450

IUPAC7-tert-butyl-2-(1,2-difluoro-1-phosphanylethyl)-2H-chromene-3-carboxylic acid
SMILESCC(C)(C)c1ccc2c(c1)OC(C(F)(P)CF)C(C(=O)O)=C2
InChIInChI=1S/C16H19F2O3P/c1-15(2,3)10-5-4-9-6-11(14(19)20)13(16(18,22)8-17)21-12(9)7-10/h4-7,13H,8,22H2,1-3H3,(H,19,20)
InChIKeySXACKOMHHBRPNJ-UHFFFAOYSA-N
MW328.30 g/mol
LogP3.72
Rot. Bonds3

About 7-tert-butyl-2-(1,2-difluoro-1-phosphanylethyl)-2H-chromene-3-carboxylic acid

7-tert-butyl-2-(1,2-difluoro-1-phosphanylethyl)-2H-chromene-3-carboxylic acid (PubChem CID 142174450) has the molecular formula C16H19F2O3P and a molecular weight of 328.30 g/mol. Its IUPAC name is 7-tert-butyl-2-(1,2-difluoro-1-phosphanylethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name7-tert-butyl-2-(1,2-difluoro-1-phosphanylethyl)-2H-chromene-3-carboxylic acid
PubChem CID142174450
Molecular FormulaC16H19F2O3P
Molecular Weight328.30 g/mol
Exact Mass328.10
IUPAC Name7-tert-butyl-2-(1,2-difluoro-1-phosphanylethyl)-2H-chromene-3-carboxylic acid
SMILESCC(C)(C)c1ccc2c(c1)OC(C(F)(P)CF)C(C(=O)O)=C2
InChIInChI=1S/C16H19F2O3P/c1-15(2,3)10-5-4-9-6-11(14(19)20)13(16(18,22)8-17)21-12(9)7-10/h4-7,13H,8,22H2,1-3H3,(H,19,20)
InChIKeySXACKOMHHBRPNJ-UHFFFAOYSA-N
XLogP3.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-tert-butyl-2-(1,1,2-trifluoropropyl)-2H-chromene-3-carboxylic acid
CID 142848547
(2R)-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 124673363
(2R)-6,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 124584837
6-(hydroxymethyl)-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid
CID 22649685
7-(1-phenylethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934997
6-sulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 138479110
(2S)-2-(trifluoromethyl)-2H-benzo[g]chromene-3-carboxylic acid
CID 54085707
7-(cyclohexylmethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934706
7-pyrrolidin-1-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934939
7-[(4-aminophenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;2,2,2-trifluoroacetaldehyde
CID 162257944
6-chloro-7-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane
CID 142971023
8-bromo-6-methyl-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid
CID 142976588

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2-(1,2-difluoro-1-phosphanylethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 7-tert-butyl-2-(1,2-difluoro-1-phosphanylethyl)-2H-chromene-3-carboxylic acid (CID 142174450) is 7-tert-butyl-2-(1,2-difluoro-1-phosphanylethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 7-tert-butyl-2-(1,2-difluoro-1-phosphanylethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 7-tert-butyl-2-(1,2-difluoro-1-phosphanylethyl)-2H-chromene-3-carboxylic acid is CC(C)(C)c1ccc2c(c1)OC(C(F)(P)CF)C(C(=O)O)=C2.
What is the InChIKey of 7-tert-butyl-2-(1,2-difluoro-1-phosphanylethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is SXACKOMHHBRPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2O3P/c1-15(2,3)10-5-4-9-6-11(14(19)20)13(16(18,22)8-17)21-12(9)7-10/h4-7,13H,8,22H2,1-3H3,(H,19,20).
What are the key properties of 7-tert-butyl-2-(1,2-difluoro-1-phosphanylethyl)-2H-chromene-3-carboxylic acid?
7-tert-butyl-2-(1,2-difluoro-1-phosphanylethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 328.30 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2-(1,2-difluoro-1-phosphanylethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 142174450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).