(6-chloronaphthalen-1-yl)methanamine;2,2,2-trifluoroacetic acid

C13H11ClF3NO2 — CID 68696760

IUPAC(6-chloronaphthalen-1-yl)methanamine;2,2,2-trifluoroacetic acid
SMILESNCc1cccc2cc(Cl)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C11H10ClN.C2HF3O2/c12-10-4-5-11-8(6-10)2-1-3-9(11)7-13;3-2(4,5)1(6)7/h1-6H,7,13H2;(H,6,7)
InChIKeyVEOIGESIJMYRAW-UHFFFAOYSA-N
MW305.68 g/mol
LogP3.59
Rot. Bonds1

About (6-chloronaphthalen-1-yl)methanamine;2,2,2-trifluoroacetic acid

(6-chloronaphthalen-1-yl)methanamine;2,2,2-trifluoroacetic acid (PubChem CID 68696760) has the molecular formula C13H11ClF3NO2 and a molecular weight of 305.68 g/mol. Its IUPAC name is (6-chloronaphthalen-1-yl)methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(6-chloronaphthalen-1-yl)methanamine;2,2,2-trifluoroacetic acid
PubChem CID68696760
Molecular FormulaC13H11ClF3NO2
Molecular Weight305.68 g/mol
Exact Mass305.04
IUPAC Name(6-chloronaphthalen-1-yl)methanamine;2,2,2-trifluoroacetic acid
SMILESNCc1cccc2cc(Cl)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C11H10ClN.C2HF3O2/c12-10-4-5-11-8(6-10)2-1-3-9(11)7-13;3-2(4,5)1(6)7/h1-6H,7,13H2;(H,6,7)
InChIKeyVEOIGESIJMYRAW-UHFFFAOYSA-N
XLogP3.59
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.68
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6-chloronaphthalen-1-yl)methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of (6-chloronaphthalen-1-yl)methanamine;2,2,2-trifluoroacetic acid (CID 68696760) is (6-chloronaphthalen-1-yl)methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (6-chloronaphthalen-1-yl)methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (6-chloronaphthalen-1-yl)methanamine;2,2,2-trifluoroacetic acid is NCc1cccc2cc(Cl)ccc12.O=C(O)C(F)(F)F.
What is the InChIKey of (6-chloronaphthalen-1-yl)methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is VEOIGESIJMYRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN.C2HF3O2/c12-10-4-5-11-8(6-10)2-1-3-9(11)7-13;3-2(4,5)1(6)7/h1-6H,7,13H2;(H,6,7).
What are the key properties of (6-chloronaphthalen-1-yl)methanamine;2,2,2-trifluoroacetic acid?
(6-chloronaphthalen-1-yl)methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 305.68 g/mol, XLogP of 3.59, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloronaphthalen-1-yl)methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68696760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).