5-ethynyl-3,6-difluoro-4-methylnaphthalen-2-amine

C13H9F2N — CID 176919371

IUPAC5-ethynyl-3,6-difluoro-4-methylnaphthalen-2-amine
SMILESC#Cc1c(F)ccc2cc(N)c(F)c(C)c12
InChIInChI=1S/C13H9F2N/c1-3-9-10(14)5-4-8-6-11(16)13(15)7(2)12(8)9/h1,4-6H,16H2,2H3
InChIKeyUHDLTJKFEDKNLB-UHFFFAOYSA-N
MW217.22 g/mol
LogP2.99
Rot. Bonds

About 5-ethynyl-3,6-difluoro-4-methylnaphthalen-2-amine

5-ethynyl-3,6-difluoro-4-methylnaphthalen-2-amine (PubChem CID 176919371) has the molecular formula C13H9F2N and a molecular weight of 217.22 g/mol. Its IUPAC name is 5-ethynyl-3,6-difluoro-4-methylnaphthalen-2-amine.

Molecular Properties

Compound Name5-ethynyl-3,6-difluoro-4-methylnaphthalen-2-amine
PubChem CID176919371
Molecular FormulaC13H9F2N
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name5-ethynyl-3,6-difluoro-4-methylnaphthalen-2-amine
SMILESC#Cc1c(F)ccc2cc(N)c(F)c(C)c12
InChIInChI=1S/C13H9F2N/c1-3-9-10(14)5-4-8-6-11(16)13(15)7(2)12(8)9/h1,4-6H,16H2,2H3
InChIKeyUHDLTJKFEDKNLB-UHFFFAOYSA-N
XLogP2.99
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-8-ethynyl-7-fluoro-3-methyl-1-propan-2-ylnaphthalene
CID 178101533
8-ethyl-1-ethynyl-2-fluoro-6-methylnaphthalene
CID 170619043
8-(1-chloroethenyl)-7-methylnaphthalene-1,3-diamine;ethane;5-ethynyl-6-fluoro-4-methylnaphthalen-2-amine
CID 178161094
ethane;1-ethynyl-2,5-difluoro-8-methylnaphthalene
CID 176661121
2-ethynyl-1,3,4-trifluoro-5-methylbenzene
CID 53249704
methoxymethyl N-(5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl)carbamate
CID 178101861
5-ethynyl-6-fluoronaphthalen-2-ol;dihydrochloride
CID 175839598
4-amino-5,6-difluoronaphthalen-2-ol
CID 164921931
5-ethynyl-2-fluoro-6-methylpyridin-3-amine
CID 74888390
ethane;5-ethynyl-6,7-difluoro-4-methyl-1,8-naphthyridin-2-amine
CID 176951041
4-ethyl-5-ethynyl-6-methylnaphthalen-2-amine
CID 172514429
3,4-difluoro-2-methylaniline;ethane
CID 143670035

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-3,6-difluoro-4-methylnaphthalen-2-amine?
The IUPAC name of 5-ethynyl-3,6-difluoro-4-methylnaphthalen-2-amine (CID 176919371) is 5-ethynyl-3,6-difluoro-4-methylnaphthalen-2-amine.
What is the SMILES notation for 5-ethynyl-3,6-difluoro-4-methylnaphthalen-2-amine?
The canonical SMILES for 5-ethynyl-3,6-difluoro-4-methylnaphthalen-2-amine is C#Cc1c(F)ccc2cc(N)c(F)c(C)c12.
What is the InChIKey of 5-ethynyl-3,6-difluoro-4-methylnaphthalen-2-amine?
The InChIKey is UHDLTJKFEDKNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2N/c1-3-9-10(14)5-4-8-6-11(16)13(15)7(2)12(8)9/h1,4-6H,16H2,2H3.
What are the key properties of 5-ethynyl-3,6-difluoro-4-methylnaphthalen-2-amine?
5-ethynyl-3,6-difluoro-4-methylnaphthalen-2-amine has a molecular weight of 217.22 g/mol, XLogP of 2.99, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-3,6-difluoro-4-methylnaphthalen-2-amine is sourced from PubChem (CID 176919371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).