5-ethynyl-6-fluoro-1-heptan-2-ylnaphthalen-2-amine

C19H22FN — CID 175851143

IUPAC5-ethynyl-6-fluoro-1-heptan-2-ylnaphthalen-2-amine
SMILESC#Cc1c(F)ccc2c(C(C)CCCCC)c(N)ccc12
InChIInChI=1S/C19H22FN/c1-4-6-7-8-13(3)19-16-9-11-17(20)14(5-2)15(16)10-12-18(19)21/h2,9-13H,4,6-8,21H2,1,3H3
InChIKeyPNSLLOVIMSEFKO-UHFFFAOYSA-N
MW283.39 g/mol
LogP5.23
Rot. Bonds5

About 5-ethynyl-6-fluoro-1-heptan-2-ylnaphthalen-2-amine

5-ethynyl-6-fluoro-1-heptan-2-ylnaphthalen-2-amine (PubChem CID 175851143) has the molecular formula C19H22FN and a molecular weight of 283.39 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-1-heptan-2-ylnaphthalen-2-amine.

Molecular Properties

Compound Name5-ethynyl-6-fluoro-1-heptan-2-ylnaphthalen-2-amine
PubChem CID175851143
Molecular FormulaC19H22FN
Molecular Weight283.39 g/mol
Exact Mass283.17
IUPAC Name5-ethynyl-6-fluoro-1-heptan-2-ylnaphthalen-2-amine
SMILESC#Cc1c(F)ccc2c(C(C)CCCCC)c(N)ccc12
InChIInChI=1S/C19H22FN/c1-4-6-7-8-13(3)19-16-9-11-17(20)14(5-2)15(16)10-12-18(19)21/h2,9-13H,4,6-8,21H2,1,3H3
InChIKeyPNSLLOVIMSEFKO-UHFFFAOYSA-N
XLogP5.23
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.39
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-6-fluoro-1-heptan-2-ylnaphthalen-2-amine?
The IUPAC name of 5-ethynyl-6-fluoro-1-heptan-2-ylnaphthalen-2-amine (CID 175851143) is 5-ethynyl-6-fluoro-1-heptan-2-ylnaphthalen-2-amine.
What is the SMILES notation for 5-ethynyl-6-fluoro-1-heptan-2-ylnaphthalen-2-amine?
The canonical SMILES for 5-ethynyl-6-fluoro-1-heptan-2-ylnaphthalen-2-amine is C#Cc1c(F)ccc2c(C(C)CCCCC)c(N)ccc12.
What is the InChIKey of 5-ethynyl-6-fluoro-1-heptan-2-ylnaphthalen-2-amine?
The InChIKey is PNSLLOVIMSEFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN/c1-4-6-7-8-13(3)19-16-9-11-17(20)14(5-2)15(16)10-12-18(19)21/h2,9-13H,4,6-8,21H2,1,3H3.
What are the key properties of 5-ethynyl-6-fluoro-1-heptan-2-ylnaphthalen-2-amine?
5-ethynyl-6-fluoro-1-heptan-2-ylnaphthalen-2-amine has a molecular weight of 283.39 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-6-fluoro-1-heptan-2-ylnaphthalen-2-amine is sourced from PubChem (CID 175851143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).