1-fluorodecyl 3,5-diaminobenzoate

C17H27FN2O2 — CID 139697706

IUPAC1-fluorodecyl 3,5-diaminobenzoate
SMILESCCCCCCCCCC(F)OC(=O)c1cc(N)cc(N)c1
InChIInChI=1S/C17H27FN2O2/c1-2-3-4-5-6-7-8-9-16(18)22-17(21)13-10-14(19)12-15(20)11-13/h10-12,16H,2-9,19-20H2,1H3
InChIKeyDLLRDNIPVHOWJL-UHFFFAOYSA-N
MW310.41 g/mol
LogP4.44
Rot. Bonds10

About 1-fluorodecyl 3,5-diaminobenzoate

1-fluorodecyl 3,5-diaminobenzoate (PubChem CID 139697706) has the molecular formula C17H27FN2O2 and a molecular weight of 310.41 g/mol. Its IUPAC name is 1-fluorodecyl 3,5-diaminobenzoate.

Molecular Properties

Compound Name1-fluorodecyl 3,5-diaminobenzoate
PubChem CID139697706
Molecular FormulaC17H27FN2O2
Molecular Weight310.41 g/mol
Exact Mass310.21
IUPAC Name1-fluorodecyl 3,5-diaminobenzoate
SMILESCCCCCCCCCC(F)OC(=O)c1cc(N)cc(N)c1
InChIInChI=1S/C17H27FN2O2/c1-2-3-4-5-6-7-8-9-16(18)22-17(21)13-10-14(19)12-15(20)11-13/h10-12,16H,2-9,19-20H2,1H3
InChIKeyDLLRDNIPVHOWJL-UHFFFAOYSA-N
XLogP4.44
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

decyl 3,5-diaminobenzoate
CID 22501528
2-(3,5-diaminobenzoyl)oxypentanoic acid
CID 83048881
1-fluorooctyl nonanoate
CID 175208382
[4-(1-fluorodecoxycarbonyl)phenyl] 4-(4-octylphenyl)benzoate
CID 19013928
3,5-diamino-N-hexadecylbenzamide
CID 54469516
benzoic acid;2-decyltetradecanamide;3,5-diaminobenzoic acid
CID 162182158
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate
CID 100928523
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
dipropyl 5-aminobenzene-1,3-dicarboxylate
CID 71344952
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
3-methyl-5-nonan-2-yloxycarbonylbenzoic acid
CID 68780692

Frequently Asked Questions

What is the IUPAC name of 1-fluorodecyl 3,5-diaminobenzoate?
The IUPAC name of 1-fluorodecyl 3,5-diaminobenzoate (CID 139697706) is 1-fluorodecyl 3,5-diaminobenzoate.
What is the SMILES notation for 1-fluorodecyl 3,5-diaminobenzoate?
The canonical SMILES for 1-fluorodecyl 3,5-diaminobenzoate is CCCCCCCCCC(F)OC(=O)c1cc(N)cc(N)c1.
What is the InChIKey of 1-fluorodecyl 3,5-diaminobenzoate?
The InChIKey is DLLRDNIPVHOWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2O2/c1-2-3-4-5-6-7-8-9-16(18)22-17(21)13-10-14(19)12-15(20)11-13/h10-12,16H,2-9,19-20H2,1H3.
What are the key properties of 1-fluorodecyl 3,5-diaminobenzoate?
1-fluorodecyl 3,5-diaminobenzoate has a molecular weight of 310.41 g/mol, XLogP of 4.44, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorodecyl 3,5-diaminobenzoate is sourced from PubChem (CID 139697706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).