3-[[2,5-difluoro-4-[5-(1-phenylcyclohexyl)pentyl]phenyl]methylamino]propylphosphonic acid

C27H38F2NO3P — CID 78323294

IUPAC3-[[2,5-difluoro-4-[5-(1-phenylcyclohexyl)pentyl]phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1cc(F)c(CCCCCC2(c3ccccc3)CCCCC2)cc1F
InChIInChI=1S/C27H38F2NO3P/c28-25-20-23(21-30-17-10-18-34(31,32)33)26(29)19-22(25)11-4-2-7-14-27(15-8-3-9-16-27)24-12-5-1-6-13-24/h1,5-6,12-13,19-20,30H,2-4,7-11,14-18,21H2,(H2,31,32,33)
InChIKeyNRFPLSCOBJDFPL-UHFFFAOYSA-N
MW493.58 g/mol
LogP6.63
Rot. Bonds13

About 3-[[2,5-difluoro-4-[5-(1-phenylcyclohexyl)pentyl]phenyl]methylamino]propylphosphonic acid

3-[[2,5-difluoro-4-[5-(1-phenylcyclohexyl)pentyl]phenyl]methylamino]propylphosphonic acid (PubChem CID 78323294) has the molecular formula C27H38F2NO3P and a molecular weight of 493.58 g/mol. Its IUPAC name is 3-[[2,5-difluoro-4-[5-(1-phenylcyclohexyl)pentyl]phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[2,5-difluoro-4-[5-(1-phenylcyclohexyl)pentyl]phenyl]methylamino]propylphosphonic acid
PubChem CID78323294
Molecular FormulaC27H38F2NO3P
Molecular Weight493.58 g/mol
Exact Mass493.26
IUPAC Name3-[[2,5-difluoro-4-[5-(1-phenylcyclohexyl)pentyl]phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1cc(F)c(CCCCCC2(c3ccccc3)CCCCC2)cc1F
InChIInChI=1S/C27H38F2NO3P/c28-25-20-23(21-30-17-10-18-34(31,32)33)26(29)19-22(25)11-4-2-7-14-27(15-8-3-9-16-27)24-12-5-1-6-13-24/h1,5-6,12-13,19-20,30H,2-4,7-11,14-18,21H2,(H2,31,32,33)
InChIKeyNRFPLSCOBJDFPL-UHFFFAOYSA-N
XLogP6.63
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.58
LogP ≤ 56.63
H-Bond Donors ≤ 53
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

3-[(4-nonylphenyl)methylamino]propylphosphonic Acid
CID 11725751
[3-(4-Octyl-benzylamino)-propyl]-phosphonic acid
CID 10149985
{3-[(4''-Hexyl-biphenyl-4-ylmethyl)-amino]-propyl}-phosphonic acid
CID 10287365
[(1S,3S)-3-(4-Nonyl-benzylamino)-cyclohexyl]-phosphonic acid
CID 44394273
Methyl-[3-(4-nonyl-benzylamino)-propyl]-phosphinic acid
CID 10286857
3-[(4-Nonylphenyl)methylamino]propylphosphonous acid
CID 44344360
Methyl-[3-[(4-octylphenyl)methylamino]propyl]phosphinic acid
CID 137651211
[1-Amino-2-[(4-tert-butylphenyl)methylamino]ethyl]phosphonic acid
CID 127050745
[(S)-(4-fluorophenyl)-[2-(4-fluorophenyl)ethylamino]methyl]phosphonic acid
CID 25627955
[(S)-(4-fluorophenyl)-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]methyl]phosphonic acid
CID 25628008
[(S)-phenyl-[[(2R)-2-phenylpropyl]amino]methyl]phosphonic acid
CID 25658059
[(S)-(3,4-difluorophenyl)-[[(2R)-2-phenylpropyl]amino]methyl]phosphonic acid
CID 25658192

Frequently Asked Questions

What is the IUPAC name of 3-[[2,5-difluoro-4-[5-(1-phenylcyclohexyl)pentyl]phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[2,5-difluoro-4-[5-(1-phenylcyclohexyl)pentyl]phenyl]methylamino]propylphosphonic acid (CID 78323294) is 3-[[2,5-difluoro-4-[5-(1-phenylcyclohexyl)pentyl]phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[2,5-difluoro-4-[5-(1-phenylcyclohexyl)pentyl]phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[2,5-difluoro-4-[5-(1-phenylcyclohexyl)pentyl]phenyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1cc(F)c(CCCCCC2(c3ccccc3)CCCCC2)cc1F.
What is the InChIKey of 3-[[2,5-difluoro-4-[5-(1-phenylcyclohexyl)pentyl]phenyl]methylamino]propylphosphonic acid?
The InChIKey is NRFPLSCOBJDFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F2NO3P/c28-25-20-23(21-30-17-10-18-34(31,32)33)26(29)19-22(25)11-4-2-7-14-27(15-8-3-9-16-27)24-12-5-1-6-13-24/h1,5-6,12-13,19-20,30H,2-4,7-11,14-18,21H2,(H2,31,32,33).
What are the key properties of 3-[[2,5-difluoro-4-[5-(1-phenylcyclohexyl)pentyl]phenyl]methylamino]propylphosphonic acid?
3-[[2,5-difluoro-4-[5-(1-phenylcyclohexyl)pentyl]phenyl]methylamino]propylphosphonic acid has a molecular weight of 493.58 g/mol, XLogP of 6.63, 13 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,5-difluoro-4-[5-(1-phenylcyclohexyl)pentyl]phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 78323294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).