(5-cyano-5-methylhexyl) 3-amino-4-fluorobenzoate

C15H19FN2O2 — CID 106713706

IUPAC(5-cyano-5-methylhexyl) 3-amino-4-fluorobenzoate
SMILESCC(C)(C#N)CCCCOC(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C15H19FN2O2/c1-15(2,10-17)7-3-4-8-20-14(19)11-5-6-12(16)13(18)9-11/h5-6,9H,3-4,7-8,18H2,1-2H3
InChIKeyHPNHAMKVMRVJSK-UHFFFAOYSA-N
MW278.33 g/mol
LogP3.28
Rot. Bonds6

About (5-cyano-5-methylhexyl) 3-amino-4-fluorobenzoate

(5-cyano-5-methylhexyl) 3-amino-4-fluorobenzoate (PubChem CID 106713706) has the molecular formula C15H19FN2O2 and a molecular weight of 278.33 g/mol. Its IUPAC name is (5-cyano-5-methylhexyl) 3-amino-4-fluorobenzoate.

Molecular Properties

Compound Name(5-cyano-5-methylhexyl) 3-amino-4-fluorobenzoate
PubChem CID106713706
Molecular FormulaC15H19FN2O2
Molecular Weight278.33 g/mol
Exact Mass278.14
IUPAC Name(5-cyano-5-methylhexyl) 3-amino-4-fluorobenzoate
SMILESCC(C)(C#N)CCCCOC(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C15H19FN2O2/c1-15(2,10-17)7-3-4-8-20-14(19)11-5-6-12(16)13(18)9-11/h5-6,9H,3-4,7-8,18H2,1-2H3
InChIKeyHPNHAMKVMRVJSK-UHFFFAOYSA-N
XLogP3.28
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 53.28
H-Bond Donors ≤ 51
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

(4-cyano-4-methylpentyl) 3-amino-5-fluoro-4-methylbenzoate
CID 65254924
3-methylsulfonylpropyl 3-amino-4-fluorobenzoate
CID 63191963
propyl 3-amino-4-fluorobenzoate
CID 60834719
(3-cyano-3-methylbutyl) 4-amino-3-chlorobenzoate
CID 82786965
methyl 3-amino-4-(4-cyano-4-methylpentoxy)benzoate
CID 65256099
3-(2-methoxyethoxy)propyl 3-amino-4-fluorobenzoate
CID 103403556
(3-cyano-3-methylbutyl) 4-amino-2,5-difluorobenzoate
CID 104700344
(3-cyano-3-methylbutyl) 5-amino-2,4-difluorobenzoate
CID 65252479
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-amino-4-fluorobenzoate
CID 104563056
2-butoxyethyl 3-amino-4-fluorobenzoate
CID 61304263
methoxymethyl 3-amino-4-fluorobenzoate
CID 65364698
2-(3-amino-4-fluorobenzoyl)oxyethanesulfonic acid
CID 129061793

Frequently Asked Questions

What is the IUPAC name of (5-cyano-5-methylhexyl) 3-amino-4-fluorobenzoate?
The IUPAC name of (5-cyano-5-methylhexyl) 3-amino-4-fluorobenzoate (CID 106713706) is (5-cyano-5-methylhexyl) 3-amino-4-fluorobenzoate.
What is the SMILES notation for (5-cyano-5-methylhexyl) 3-amino-4-fluorobenzoate?
The canonical SMILES for (5-cyano-5-methylhexyl) 3-amino-4-fluorobenzoate is CC(C)(C#N)CCCCOC(=O)c1ccc(F)c(N)c1.
What is the InChIKey of (5-cyano-5-methylhexyl) 3-amino-4-fluorobenzoate?
The InChIKey is HPNHAMKVMRVJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O2/c1-15(2,10-17)7-3-4-8-20-14(19)11-5-6-12(16)13(18)9-11/h5-6,9H,3-4,7-8,18H2,1-2H3.
What are the key properties of (5-cyano-5-methylhexyl) 3-amino-4-fluorobenzoate?
(5-cyano-5-methylhexyl) 3-amino-4-fluorobenzoate has a molecular weight of 278.33 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-5-methylhexyl) 3-amino-4-fluorobenzoate is sourced from PubChem (CID 106713706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).