[2-(6-aminohexylcarbamoyl)-4-(1-fluoroethyl)phenyl] dihydrogen phosphite

C15H24FN2O4P — CID 138706289

IUPAC[2-(6-aminohexylcarbamoyl)-4-(1-fluoroethyl)phenyl] dihydrogen phosphite
SMILESCC(F)c1ccc(OP(O)O)c(C(=O)NCCCCCCN)c1
InChIInChI=1S/C15H24FN2O4P/c1-11(16)12-6-7-14(22-23(20)21)13(10-12)15(19)18-9-5-3-2-4-8-17/h6-7,10-11,20-21H,2-5,8-9,17H2,1H3,(H,18,19)
InChIKeyJAKJETJPIWWCST-UHFFFAOYSA-N
MW346.34 g/mol
LogP2.56
Rot. Bonds10

About [2-(6-aminohexylcarbamoyl)-4-(1-fluoroethyl)phenyl] dihydrogen phosphite

[2-(6-aminohexylcarbamoyl)-4-(1-fluoroethyl)phenyl] dihydrogen phosphite (PubChem CID 138706289) has the molecular formula C15H24FN2O4P and a molecular weight of 346.34 g/mol. Its IUPAC name is [2-(6-aminohexylcarbamoyl)-4-(1-fluoroethyl)phenyl] dihydrogen phosphite.

Molecular Properties

Compound Name[2-(6-aminohexylcarbamoyl)-4-(1-fluoroethyl)phenyl] dihydrogen phosphite
PubChem CID138706289
Molecular FormulaC15H24FN2O4P
Molecular Weight346.34 g/mol
Exact Mass346.15
IUPAC Name[2-(6-aminohexylcarbamoyl)-4-(1-fluoroethyl)phenyl] dihydrogen phosphite
SMILESCC(F)c1ccc(OP(O)O)c(C(=O)NCCCCCCN)c1
InChIInChI=1S/C15H24FN2O4P/c1-11(16)12-6-7-14(22-23(20)21)13(10-12)15(19)18-9-5-3-2-4-8-17/h6-7,10-11,20-21H,2-5,8-9,17H2,1H3,(H,18,19)
InChIKeyJAKJETJPIWWCST-UHFFFAOYSA-N
XLogP2.56
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

[4-(6-aminohexylcarbamoyl)-2-(fluoromethyl)phenyl] dihydrogen phosphite
CID 144904980
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CID 171064318
N-(10-aminodecyl)-2-hydroxybenzamide;hydrochloride
CID 10268368
N-(6-aminohexyl)-2-dodecoxybenzamide
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N-(4-aminobutyl)-5-chloro-2-methylbenzamide
CID 82883578
[4-(6-aminohexanoylamino)-2-[2-(ethylamino)-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphite
CID 144905037
N-(6-aminohexyl)-2-tert-butylbenzamide
CID 107843835
[4-[2-(6-aminohexylamino)-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate
CID 118325913
N-butyl-2-(1-fluoroethyl)benzamide
CID 170393539
N-(4-aminobutyl)-2-(trifluoromethyl)benzamide
CID 60894679
N-(4-aminobutyl)-2-bromo-5-methylbenzamide
CID 81109723
N-(4-aminobutyl)-4-fluoro-2-hydroxybenzamide
CID 107012875

Frequently Asked Questions

What is the IUPAC name of [2-(6-aminohexylcarbamoyl)-4-(1-fluoroethyl)phenyl] dihydrogen phosphite?
The IUPAC name of [2-(6-aminohexylcarbamoyl)-4-(1-fluoroethyl)phenyl] dihydrogen phosphite (CID 138706289) is [2-(6-aminohexylcarbamoyl)-4-(1-fluoroethyl)phenyl] dihydrogen phosphite.
What is the SMILES notation for [2-(6-aminohexylcarbamoyl)-4-(1-fluoroethyl)phenyl] dihydrogen phosphite?
The canonical SMILES for [2-(6-aminohexylcarbamoyl)-4-(1-fluoroethyl)phenyl] dihydrogen phosphite is CC(F)c1ccc(OP(O)O)c(C(=O)NCCCCCCN)c1.
What is the InChIKey of [2-(6-aminohexylcarbamoyl)-4-(1-fluoroethyl)phenyl] dihydrogen phosphite?
The InChIKey is JAKJETJPIWWCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FN2O4P/c1-11(16)12-6-7-14(22-23(20)21)13(10-12)15(19)18-9-5-3-2-4-8-17/h6-7,10-11,20-21H,2-5,8-9,17H2,1H3,(H,18,19).
What are the key properties of [2-(6-aminohexylcarbamoyl)-4-(1-fluoroethyl)phenyl] dihydrogen phosphite?
[2-(6-aminohexylcarbamoyl)-4-(1-fluoroethyl)phenyl] dihydrogen phosphite has a molecular weight of 346.34 g/mol, XLogP of 2.56, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-aminohexylcarbamoyl)-4-(1-fluoroethyl)phenyl] dihydrogen phosphite is sourced from PubChem (CID 138706289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).