4-[4-(4-butylcyclohexyl)-2,3-difluorophenoxy]butyl-N-hydroxyphosphonamidic acid

C20H32F2NO4P — CID 171500846

IUPAC4-[4-(4-butylcyclohexyl)-2,3-difluorophenoxy]butyl-N-hydroxyphosphonamidic acid
SMILESCCCCC1CCC(c2ccc(OCCCCP(=O)(O)NO)c(F)c2F)CC1
InChIInChI=1S/C20H32F2NO4P/c1-2-3-6-15-7-9-16(10-8-15)17-11-12-18(20(22)19(17)21)27-13-4-5-14-28(25,26)23-24/h11-12,15-16,24H,2-10,13-14H2,1H3,(H2,23,25,26)
InChIKeyURFHJIVWYTYLHK-UHFFFAOYSA-N
MW419.45 g/mol
LogP5.75
Rot. Bonds11

About 4-[4-(4-butylcyclohexyl)-2,3-difluorophenoxy]butyl-N-hydroxyphosphonamidic acid

4-[4-(4-butylcyclohexyl)-2,3-difluorophenoxy]butyl-N-hydroxyphosphonamidic acid (PubChem CID 171500846) has the molecular formula C20H32F2NO4P and a molecular weight of 419.45 g/mol. Its IUPAC name is 4-[4-(4-butylcyclohexyl)-2,3-difluorophenoxy]butyl-N-hydroxyphosphonamidic acid.

Molecular Properties

Compound Name4-[4-(4-butylcyclohexyl)-2,3-difluorophenoxy]butyl-N-hydroxyphosphonamidic acid
PubChem CID171500846
Molecular FormulaC20H32F2NO4P
Molecular Weight419.45 g/mol
Exact Mass419.20
IUPAC Name4-[4-(4-butylcyclohexyl)-2,3-difluorophenoxy]butyl-N-hydroxyphosphonamidic acid
SMILESCCCCC1CCC(c2ccc(OCCCCP(=O)(O)NO)c(F)c2F)CC1
InChIInChI=1S/C20H32F2NO4P/c1-2-3-6-15-7-9-16(10-8-15)17-11-12-18(20(22)19(17)21)27-13-4-5-14-28(25,26)23-24/h11-12,15-16,24H,2-10,13-14H2,1H3,(H2,23,25,26)
InChIKeyURFHJIVWYTYLHK-UHFFFAOYSA-N
XLogP5.75
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.45
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

bis[8-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]octyl]phosphinic acid
CID 176592292
2-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]ethyl-[7-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]heptyl]phosphinic acid
CID 176592309
4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]butylphosphonic acid
CID 139572875
2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene
CID 19103732
2,3-difluoro-1-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]-4-pentoxybenzene
CID 67896005
1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorobenzene
CID 53418384
1-(4-butylcyclohexyl)-4-(2,3-difluoro-4-nonoxyphenyl)-2,3-difluorobenzene
CID 134358667
2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
CID 134358391
bis[3-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]propoxy]-oxophosphanium
CID 175093052
1-butoxy-2,3-difluoro-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene
CID 67895926
1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 134358701
2,3-difluoro-1-[4-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene
CID 134358385

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-butylcyclohexyl)-2,3-difluorophenoxy]butyl-N-hydroxyphosphonamidic acid?
The IUPAC name of 4-[4-(4-butylcyclohexyl)-2,3-difluorophenoxy]butyl-N-hydroxyphosphonamidic acid (CID 171500846) is 4-[4-(4-butylcyclohexyl)-2,3-difluorophenoxy]butyl-N-hydroxyphosphonamidic acid.
What is the SMILES notation for 4-[4-(4-butylcyclohexyl)-2,3-difluorophenoxy]butyl-N-hydroxyphosphonamidic acid?
The canonical SMILES for 4-[4-(4-butylcyclohexyl)-2,3-difluorophenoxy]butyl-N-hydroxyphosphonamidic acid is CCCCC1CCC(c2ccc(OCCCCP(=O)(O)NO)c(F)c2F)CC1.
What is the InChIKey of 4-[4-(4-butylcyclohexyl)-2,3-difluorophenoxy]butyl-N-hydroxyphosphonamidic acid?
The InChIKey is URFHJIVWYTYLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F2NO4P/c1-2-3-6-15-7-9-16(10-8-15)17-11-12-18(20(22)19(17)21)27-13-4-5-14-28(25,26)23-24/h11-12,15-16,24H,2-10,13-14H2,1H3,(H2,23,25,26).
What are the key properties of 4-[4-(4-butylcyclohexyl)-2,3-difluorophenoxy]butyl-N-hydroxyphosphonamidic acid?
4-[4-(4-butylcyclohexyl)-2,3-difluorophenoxy]butyl-N-hydroxyphosphonamidic acid has a molecular weight of 419.45 g/mol, XLogP of 5.75, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-butylcyclohexyl)-2,3-difluorophenoxy]butyl-N-hydroxyphosphonamidic acid is sourced from PubChem (CID 171500846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).