3-[[3-fluoro-4-[5-(1-phenylcyclohexyl)pentyl]phenyl]methylamino]propylphosphonic acid

C27H39FNO3P — CID 78323295

IUPAC3-[[3-fluoro-4-[5-(1-phenylcyclohexyl)pentyl]phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1ccc(CCCCCC2(c3ccccc3)CCCCC2)c(F)c1
InChIInChI=1S/C27H39FNO3P/c28-26-21-23(22-29-19-10-20-33(30,31)32)14-15-24(26)11-4-2-7-16-27(17-8-3-9-18-27)25-12-5-1-6-13-25/h1,5-6,12-15,21,29H,2-4,7-11,16-20,22H2,(H2,30,31,32)
InChIKeyGXMYAWIVMFRJMX-UHFFFAOYSA-N
MW475.59 g/mol
LogP6.49
Rot. Bonds13

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

3-[[3-fluoro-4-[5-(1-phenylcyclohexyl)pentyl]phenyl]methylamino]propylphosphonic acid (PubChem CID 78323295) has the molecular formula C27H39FNO3P and a molecular weight of 475.59 g/mol. Its IUPAC name is 3-[[3-fluoro-4-[5-(1-phenylcyclohexyl)pentyl]phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[3-fluoro-4-[5-(1-phenylcyclohexyl)pentyl]phenyl]methylamino]propylphosphonic acid
PubChem CID78323295
Molecular FormulaC27H39FNO3P
Molecular Weight475.59 g/mol
Exact Mass475.27
IUPAC Name3-[[3-fluoro-4-[5-(1-phenylcyclohexyl)pentyl]phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1ccc(CCCCCC2(c3ccccc3)CCCCC2)c(F)c1
InChIInChI=1S/C27H39FNO3P/c28-26-21-23(22-29-19-10-20-33(30,31)32)14-15-24(26)11-4-2-7-16-27(17-8-3-9-18-27)25-12-5-1-6-13-25/h1,5-6,12-15,21,29H,2-4,7-11,16-20,22H2,(H2,30,31,32)
InChIKeyGXMYAWIVMFRJMX-UHFFFAOYSA-N
XLogP6.49
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 56.49
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
Alpha-Benzyl-Aminobenzyl-Phosphonic Acid
CID 447336
[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
Alpha-benzylaminobenzylphosphonic acid
CID 4469578
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
[2-[(3-Phenylphenyl)methylamino]-1-phosphonoethyl]phosphonic acid
CID 44416313
[1-Amino-2-[(4-tert-butylphenyl)methylamino]ethyl]phosphonic acid
CID 127050745
1-(Benzhydrylamino)ethyl-hydroxy-oxophosphanium
CID 6369690

Frequently Asked Questions

What is the IUPAC name of 3-[[3-fluoro-4-[5-(1-phenylcyclohexyl)pentyl]phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[3-fluoro-4-[5-(1-phenylcyclohexyl)pentyl]phenyl]methylamino]propylphosphonic acid (CID 78323295) is 3-[[3-fluoro-4-[5-(1-phenylcyclohexyl)pentyl]phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[3-fluoro-4-[5-(1-phenylcyclohexyl)pentyl]phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[3-fluoro-4-[5-(1-phenylcyclohexyl)pentyl]phenyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1ccc(CCCCCC2(c3ccccc3)CCCCC2)c(F)c1.
What is the InChIKey of 3-[[3-fluoro-4-[5-(1-phenylcyclohexyl)pentyl]phenyl]methylamino]propylphosphonic acid?
The InChIKey is GXMYAWIVMFRJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39FNO3P/c28-26-21-23(22-29-19-10-20-33(30,31)32)14-15-24(26)11-4-2-7-16-27(17-8-3-9-18-27)25-12-5-1-6-13-25/h1,5-6,12-15,21,29H,2-4,7-11,16-20,22H2,(H2,30,31,32).
What are the key properties of 3-[[3-fluoro-4-[5-(1-phenylcyclohexyl)pentyl]phenyl]methylamino]propylphosphonic acid?
3-[[3-fluoro-4-[5-(1-phenylcyclohexyl)pentyl]phenyl]methylamino]propylphosphonic acid has a molecular weight of 475.59 g/mol, XLogP of 6.49, 13 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-fluoro-4-[5-(1-phenylcyclohexyl)pentyl]phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 78323295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).