ethane;5-ethynyl-6,7-difluoro-4-propan-2-ylnaphthalen-2-amine

C19H25F2N — CID 176951360

IUPACethane;5-ethynyl-6,7-difluoro-4-propan-2-ylnaphthalen-2-amine
SMILESC#Cc1c(F)c(F)cc2cc(N)cc(C(C)C)c12.CC.CC
InChIInChI=1S/C15H13F2N.2C2H6/c1-4-11-14-9(6-13(16)15(11)17)5-10(18)7-12(14)8(2)3;2*1-2/h1,5-8H,18H2,2-3H3;2*1-2H3
InChIKeyRHJFWHOCLPGCCT-UHFFFAOYSA-N
MW305.41 g/mol
LogP5.86
Rot. Bonds1

About ethane;5-ethynyl-6,7-difluoro-4-propan-2-ylnaphthalen-2-amine

ethane;5-ethynyl-6,7-difluoro-4-propan-2-ylnaphthalen-2-amine (PubChem CID 176951360) has the molecular formula C19H25F2N and a molecular weight of 305.41 g/mol. Its IUPAC name is ethane;5-ethynyl-6,7-difluoro-4-propan-2-ylnaphthalen-2-amine.

Molecular Properties

Compound Nameethane;5-ethynyl-6,7-difluoro-4-propan-2-ylnaphthalen-2-amine
PubChem CID176951360
Molecular FormulaC19H25F2N
Molecular Weight305.41 g/mol
Exact Mass305.20
IUPAC Nameethane;5-ethynyl-6,7-difluoro-4-propan-2-ylnaphthalen-2-amine
SMILESC#Cc1c(F)c(F)cc2cc(N)cc(C(C)C)c12.CC.CC
InChIInChI=1S/C15H13F2N.2C2H6/c1-4-11-14-9(6-13(16)15(11)17)5-10(18)7-12(14)8(2)3;2*1-2/h1,5-8H,18H2,2-3H3;2*1-2H3
InChIKeyRHJFWHOCLPGCCT-UHFFFAOYSA-N
XLogP5.86
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.41
LogP ≤ 55.86
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

6-amino-2,3-difluoro-8-propan-2-ylnaphthalene-1-carbonitrile;ethane
CID 178101398
4-tert-butyl-5,6,7-trifluoronaphthalen-2-amine
CID 172514436
4-fluoro-3-propan-2-ylaniline
CID 45090554
4-ethynyl-3-propan-2-ylaniline
CID 175882802
5-[dideuterio(fluoro)methoxy]-6,8-difluoro-4-propan-2-ylnaphthalen-2-amine
CID 176776095
4-[[4-amino-2,6-di(propan-2-yl)phenyl]methyl]-3,5-di(propan-2-yl)aniline
CID 3086039
methoxymethyl N-(5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl)carbamate
CID 178101861
ethane;5-ethynyl-6,7-difluoro-4-methyl-1,8-naphthyridin-2-amine
CID 176951041
1-chloro-4-ethynyl-5-fluoro-2-propan-2-ylbenzene
CID 170270449
6-fluoro-4-propan-2-yl-5-prop-1-ynylnaphthalen-2-ol
CID 170081699
N,N-dimethylmethanamine;ethane;(5-ethynyl-6,8-difluoro-4-propan-2-ylnaphthalen-2-yl) formate
CID 178101750
5-ethynyl-3,6-difluoro-4-methylnaphthalen-2-amine
CID 176919371

Frequently Asked Questions

What is the IUPAC name of ethane;5-ethynyl-6,7-difluoro-4-propan-2-ylnaphthalen-2-amine?
The IUPAC name of ethane;5-ethynyl-6,7-difluoro-4-propan-2-ylnaphthalen-2-amine (CID 176951360) is ethane;5-ethynyl-6,7-difluoro-4-propan-2-ylnaphthalen-2-amine.
What is the SMILES notation for ethane;5-ethynyl-6,7-difluoro-4-propan-2-ylnaphthalen-2-amine?
The canonical SMILES for ethane;5-ethynyl-6,7-difluoro-4-propan-2-ylnaphthalen-2-amine is C#Cc1c(F)c(F)cc2cc(N)cc(C(C)C)c12.CC.CC.
What is the InChIKey of ethane;5-ethynyl-6,7-difluoro-4-propan-2-ylnaphthalen-2-amine?
The InChIKey is RHJFWHOCLPGCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N.2C2H6/c1-4-11-14-9(6-13(16)15(11)17)5-10(18)7-12(14)8(2)3;2*1-2/h1,5-8H,18H2,2-3H3;2*1-2H3.
What are the key properties of ethane;5-ethynyl-6,7-difluoro-4-propan-2-ylnaphthalen-2-amine?
ethane;5-ethynyl-6,7-difluoro-4-propan-2-ylnaphthalen-2-amine has a molecular weight of 305.41 g/mol, XLogP of 5.86, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-ethynyl-6,7-difluoro-4-propan-2-ylnaphthalen-2-amine is sourced from PubChem (CID 176951360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).