5-[chloro(difluoro)methoxy]-4-ethyl-6-fluoronaphthalen-2-amine;ethane

C15H17ClF3NO — CID 178101467

IUPAC5-[chloro(difluoro)methoxy]-4-ethyl-6-fluoronaphthalen-2-amine;ethane
SMILESCC.CCc1cc(N)cc2ccc(F)c(OC(F)(F)Cl)c12
InChIInChI=1S/C13H11ClF3NO.C2H6/c1-2-7-5-9(18)6-8-3-4-10(15)12(11(7)8)19-13(14,16)17;1-2/h3-6H,2,18H2,1H3;1-2H3
InChIKeyXOKIFCWLBUINBM-UHFFFAOYSA-N
MW319.75 g/mol
LogP5.32
Rot. Bonds3

About 5-[chloro(difluoro)methoxy]-4-ethyl-6-fluoronaphthalen-2-amine;ethane

5-[chloro(difluoro)methoxy]-4-ethyl-6-fluoronaphthalen-2-amine;ethane (PubChem CID 178101467) has the molecular formula C15H17ClF3NO and a molecular weight of 319.75 g/mol. Its IUPAC name is 5-[chloro(difluoro)methoxy]-4-ethyl-6-fluoronaphthalen-2-amine;ethane.

Molecular Properties

Compound Name5-[chloro(difluoro)methoxy]-4-ethyl-6-fluoronaphthalen-2-amine;ethane
PubChem CID178101467
Molecular FormulaC15H17ClF3NO
Molecular Weight319.75 g/mol
Exact Mass319.10
IUPAC Name5-[chloro(difluoro)methoxy]-4-ethyl-6-fluoronaphthalen-2-amine;ethane
SMILESCC.CCc1cc(N)cc2ccc(F)c(OC(F)(F)Cl)c12
InChIInChI=1S/C13H11ClF3NO.C2H6/c1-2-7-5-9(18)6-8-3-4-10(15)12(11(7)8)19-13(14,16)17;1-2/h3-6H,2,18H2,1H3;1-2H3
InChIKeyXOKIFCWLBUINBM-UHFFFAOYSA-N
XLogP5.32
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.75
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[chloro(difluoro)methoxy]-4-ethyl-6-fluoronaphthalen-2-amine;ethane?
The IUPAC name of 5-[chloro(difluoro)methoxy]-4-ethyl-6-fluoronaphthalen-2-amine;ethane (CID 178101467) is 5-[chloro(difluoro)methoxy]-4-ethyl-6-fluoronaphthalen-2-amine;ethane.
What is the SMILES notation for 5-[chloro(difluoro)methoxy]-4-ethyl-6-fluoronaphthalen-2-amine;ethane?
The canonical SMILES for 5-[chloro(difluoro)methoxy]-4-ethyl-6-fluoronaphthalen-2-amine;ethane is CC.CCc1cc(N)cc2ccc(F)c(OC(F)(F)Cl)c12.
What is the InChIKey of 5-[chloro(difluoro)methoxy]-4-ethyl-6-fluoronaphthalen-2-amine;ethane?
The InChIKey is XOKIFCWLBUINBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3NO.C2H6/c1-2-7-5-9(18)6-8-3-4-10(15)12(11(7)8)19-13(14,16)17;1-2/h3-6H,2,18H2,1H3;1-2H3.
What are the key properties of 5-[chloro(difluoro)methoxy]-4-ethyl-6-fluoronaphthalen-2-amine;ethane?
5-[chloro(difluoro)methoxy]-4-ethyl-6-fluoronaphthalen-2-amine;ethane has a molecular weight of 319.75 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro(difluoro)methoxy]-4-ethyl-6-fluoronaphthalen-2-amine;ethane is sourced from PubChem (CID 178101467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).