4-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]butyl dihydrogen phosphate

C22H33F2O4P — CID 101384531

IUPAC4-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]butyl dihydrogen phosphate
SMILESO=P(O)(O)OCCCCC1CCC(C2CCC(c3ccc(F)c(F)c3)CC2)CC1
InChIInChI=1S/C22H33F2O4P/c23-21-13-12-20(15-22(21)24)19-10-8-18(9-11-19)17-6-4-16(5-7-17)3-1-2-14-28-29(25,26)27/h12-13,15-19H,1-11,14H2,(H2,25,26,27)
InChIKeyTVLOZBMWQKEJPS-UHFFFAOYSA-N
MW430.47 g/mol
LogP6.32
Rot. Bonds8

About 4-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]butyl dihydrogen phosphate

4-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]butyl dihydrogen phosphate (PubChem CID 101384531) has the molecular formula C22H33F2O4P and a molecular weight of 430.47 g/mol. Its IUPAC name is 4-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]butyl dihydrogen phosphate.

Molecular Properties

Compound Name4-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]butyl dihydrogen phosphate
PubChem CID101384531
Molecular FormulaC22H33F2O4P
Molecular Weight430.47 g/mol
Exact Mass430.21
IUPAC Name4-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]butyl dihydrogen phosphate
SMILESO=P(O)(O)OCCCCC1CCC(C2CCC(c3ccc(F)c(F)c3)CC2)CC1
InChIInChI=1S/C22H33F2O4P/c23-21-13-12-20(15-22(21)24)19-10-8-18(9-11-19)17-6-4-16(5-7-17)3-1-2-14-28-29(25,26)27/h12-13,15-19H,1-11,14H2,(H2,25,26,27)
InChIKeyTVLOZBMWQKEJPS-UHFFFAOYSA-N
XLogP6.32
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.47
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]hexyl 2-methylprop-2-enoate
CID 59360200
1,2-difluoro-4-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]benzene
CID 67843257
4-[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene
CID 70499563
3-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]propyl prop-2-enoate
CID 59360278
1,2-difluoro-4-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]benzene
CID 139724806
1,2-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 587774
4-(4-butylcyclohexyl)-1,2-difluorobenzene
CID 20677031
2-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]ethyl-ethylsilane
CID 137327778
(E)-5-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]pent-2-enoic acid
CID 67643873
2-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]ethyl-trimethylsilane
CID 20683498
1,2-difluoro-4-[4-(6-fluorohex-5-enyl)cyclohexyl]benzene
CID 54333398
4-[4-[(4-butylcyclohexyl)methyl]cyclohexyl]-1,2-difluorobenzene
CID 139724444

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]butyl dihydrogen phosphate?
The IUPAC name of 4-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]butyl dihydrogen phosphate (CID 101384531) is 4-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]butyl dihydrogen phosphate.
What is the SMILES notation for 4-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]butyl dihydrogen phosphate?
The canonical SMILES for 4-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]butyl dihydrogen phosphate is O=P(O)(O)OCCCCC1CCC(C2CCC(c3ccc(F)c(F)c3)CC2)CC1.
What is the InChIKey of 4-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]butyl dihydrogen phosphate?
The InChIKey is TVLOZBMWQKEJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F2O4P/c23-21-13-12-20(15-22(21)24)19-10-8-18(9-11-19)17-6-4-16(5-7-17)3-1-2-14-28-29(25,26)27/h12-13,15-19H,1-11,14H2,(H2,25,26,27).
What are the key properties of 4-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]butyl dihydrogen phosphate?
4-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]butyl dihydrogen phosphate has a molecular weight of 430.47 g/mol, XLogP of 6.32, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]butyl dihydrogen phosphate is sourced from PubChem (CID 101384531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).