(4-cyano-4-methylpentyl) 3-amino-5-fluoro-4-methylbenzoate

C15H19FN2O2 — CID 65254924

IUPAC(4-cyano-4-methylpentyl) 3-amino-5-fluoro-4-methylbenzoate
SMILESCc1c(N)cc(C(=O)OCCCC(C)(C)C#N)cc1F
InChIInChI=1S/C15H19FN2O2/c1-10-12(16)7-11(8-13(10)18)14(19)20-6-4-5-15(2,3)9-17/h7-8H,4-6,18H2,1-3H3
InChIKeyXKGCWIKTHZAUIU-UHFFFAOYSA-N
MW278.33 g/mol
LogP3.20
Rot. Bonds5

About (4-cyano-4-methylpentyl) 3-amino-5-fluoro-4-methylbenzoate

(4-cyano-4-methylpentyl) 3-amino-5-fluoro-4-methylbenzoate (PubChem CID 65254924) has the molecular formula C15H19FN2O2 and a molecular weight of 278.33 g/mol. Its IUPAC name is (4-cyano-4-methylpentyl) 3-amino-5-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name(4-cyano-4-methylpentyl) 3-amino-5-fluoro-4-methylbenzoate
PubChem CID65254924
Molecular FormulaC15H19FN2O2
Molecular Weight278.33 g/mol
Exact Mass278.14
IUPAC Name(4-cyano-4-methylpentyl) 3-amino-5-fluoro-4-methylbenzoate
SMILESCc1c(N)cc(C(=O)OCCCC(C)(C)C#N)cc1F
InChIInChI=1S/C15H19FN2O2/c1-10-12(16)7-11(8-13(10)18)14(19)20-6-4-5-15(2,3)9-17/h7-8H,4-6,18H2,1-3H3
InChIKeyXKGCWIKTHZAUIU-UHFFFAOYSA-N
XLogP3.20
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 53.20
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

(5-cyano-5-methylhexyl) 3-amino-4-fluorobenzoate
CID 106713706
propyl 3-amino-5-fluoro-4-methylbenzoate
CID 61308274
2-methoxyethyl 3-amino-5-fluoro-4-methylbenzoate
CID 61309264
(4-cyano-4-methylpentyl) 3-amino-2-methylbenzoate
CID 65254665
3-phenylpropyl 3-amino-5-fluoro-4-methylbenzoate
CID 61315466
3-methylbutyl 3-amino-5-fluoro-4-methylbenzoate
CID 61310243
2-(trifluoromethylsulfanyl)ethyl 3-amino-5-fluoro-4-methylbenzoate
CID 116617277
2-(2-hydroxyethoxy)ethyl 3-amino-5-fluoro-4-methylbenzoate
CID 61314529
(3-cyano-3-methylbutyl) 5-amino-2,4-difluorobenzoate
CID 65252479
(3-cyano-3-methylbutyl) 4-amino-2,5-difluorobenzoate
CID 104700344
methyl 3-amino-4-(4-cyano-4-methylpentoxy)benzoate
CID 65256099
(3-cyano-3-methylbutyl) 3-amino-5-bromo-2-methylbenzoate
CID 107873852

Frequently Asked Questions

What is the IUPAC name of (4-cyano-4-methylpentyl) 3-amino-5-fluoro-4-methylbenzoate?
The IUPAC name of (4-cyano-4-methylpentyl) 3-amino-5-fluoro-4-methylbenzoate (CID 65254924) is (4-cyano-4-methylpentyl) 3-amino-5-fluoro-4-methylbenzoate.
What is the SMILES notation for (4-cyano-4-methylpentyl) 3-amino-5-fluoro-4-methylbenzoate?
The canonical SMILES for (4-cyano-4-methylpentyl) 3-amino-5-fluoro-4-methylbenzoate is Cc1c(N)cc(C(=O)OCCCC(C)(C)C#N)cc1F.
What is the InChIKey of (4-cyano-4-methylpentyl) 3-amino-5-fluoro-4-methylbenzoate?
The InChIKey is XKGCWIKTHZAUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O2/c1-10-12(16)7-11(8-13(10)18)14(19)20-6-4-5-15(2,3)9-17/h7-8H,4-6,18H2,1-3H3.
What are the key properties of (4-cyano-4-methylpentyl) 3-amino-5-fluoro-4-methylbenzoate?
(4-cyano-4-methylpentyl) 3-amino-5-fluoro-4-methylbenzoate has a molecular weight of 278.33 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-4-methylpentyl) 3-amino-5-fluoro-4-methylbenzoate is sourced from PubChem (CID 65254924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).