N,N-dimethylmethanamine;ethane;(5-ethynyl-6,8-difluoro-4-propan-2-ylnaphthalen-2-yl) formate

C21H27F2NO2 — CID 178101750

IUPACN,N-dimethylmethanamine;ethane;(5-ethynyl-6,8-difluoro-4-propan-2-ylnaphthalen-2-yl) formate
SMILESC#Cc1c(F)cc(F)c2cc(OC=O)cc(C(C)C)c12.CC.CN(C)C
InChIInChI=1S/C16H12F2O2.C3H9N.C2H6/c1-4-11-14(17)7-15(18)13-6-10(20-8-19)5-12(9(2)3)16(11)13;1-4(2)3;1-2/h1,5-9H,2-3H3;1-3H3;1-2H3
InChIKeyXQYLYYVMNOOHFD-UHFFFAOYSA-N
MW363.45 g/mol
LogP4.96
Rot. Bonds3

About N,N-dimethylmethanamine;ethane;(5-ethynyl-6,8-difluoro-4-propan-2-ylnaphthalen-2-yl) formate

N,N-dimethylmethanamine;ethane;(5-ethynyl-6,8-difluoro-4-propan-2-ylnaphthalen-2-yl) formate (PubChem CID 178101750) has the molecular formula C21H27F2NO2 and a molecular weight of 363.45 g/mol. Its IUPAC name is N,N-dimethylmethanamine;ethane;(5-ethynyl-6,8-difluoro-4-propan-2-ylnaphthalen-2-yl) formate.

Molecular Properties

Compound NameN,N-dimethylmethanamine;ethane;(5-ethynyl-6,8-difluoro-4-propan-2-ylnaphthalen-2-yl) formate
PubChem CID178101750
Molecular FormulaC21H27F2NO2
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC NameN,N-dimethylmethanamine;ethane;(5-ethynyl-6,8-difluoro-4-propan-2-ylnaphthalen-2-yl) formate
SMILESC#Cc1c(F)cc(F)c2cc(OC=O)cc(C(C)C)c12.CC.CN(C)C
InChIInChI=1S/C16H12F2O2.C3H9N.C2H6/c1-4-11-14(17)7-15(18)13-6-10(20-8-19)5-12(9(2)3)16(11)13;1-4(2)3;1-2/h1,5-9H,2-3H3;1-3H3;1-2H3
InChIKeyXQYLYYVMNOOHFD-UHFFFAOYSA-N
XLogP4.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3,5-di(propan-2-yl)phenyl] formate
CID 91805824
ethane;5-ethynyl-6,7-difluoro-4-propan-2-ylnaphthalen-2-amine
CID 176951360
1-chloro-4-ethynyl-5-fluoro-2-propan-2-ylbenzene
CID 170270449
[2,6-di(propan-2-yl)phenyl] formate
CID 54331720
3-(2,4-difluoro-5-propan-2-ylphenyl)butanal
CID 117325497
[4-(4-cyano-3,5-difluorophenyl)phenyl] formate
CID 121327810
5-[dideuterio(fluoro)methoxy]-6,8-difluoro-4-propan-2-ylnaphthalen-2-amine
CID 176776095
[4-(dimethylamino)phenyl] formate
CID 54158989
N,N-dimethylmethanamine;2,4,5-trifluorobenzaldehyde
CID 143152028
[4-[4-(3-amino-5-methylpiperidin-1-yl)-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] formate
CID 171064075
[2-(4-fluorophenyl)-6-propan-2-ylphenyl] formate
CID 19004388
ethane;1-ethynyl-2,5-difluoro-8-methylnaphthalene
CID 176661121

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylmethanamine;ethane;(5-ethynyl-6,8-difluoro-4-propan-2-ylnaphthalen-2-yl) formate?
The IUPAC name of N,N-dimethylmethanamine;ethane;(5-ethynyl-6,8-difluoro-4-propan-2-ylnaphthalen-2-yl) formate (CID 178101750) is N,N-dimethylmethanamine;ethane;(5-ethynyl-6,8-difluoro-4-propan-2-ylnaphthalen-2-yl) formate.
What is the SMILES notation for N,N-dimethylmethanamine;ethane;(5-ethynyl-6,8-difluoro-4-propan-2-ylnaphthalen-2-yl) formate?
The canonical SMILES for N,N-dimethylmethanamine;ethane;(5-ethynyl-6,8-difluoro-4-propan-2-ylnaphthalen-2-yl) formate is C#Cc1c(F)cc(F)c2cc(OC=O)cc(C(C)C)c12.CC.CN(C)C.
What is the InChIKey of N,N-dimethylmethanamine;ethane;(5-ethynyl-6,8-difluoro-4-propan-2-ylnaphthalen-2-yl) formate?
The InChIKey is XQYLYYVMNOOHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2O2.C3H9N.C2H6/c1-4-11-14(17)7-15(18)13-6-10(20-8-19)5-12(9(2)3)16(11)13;1-4(2)3;1-2/h1,5-9H,2-3H3;1-3H3;1-2H3.
What are the key properties of N,N-dimethylmethanamine;ethane;(5-ethynyl-6,8-difluoro-4-propan-2-ylnaphthalen-2-yl) formate?
N,N-dimethylmethanamine;ethane;(5-ethynyl-6,8-difluoro-4-propan-2-ylnaphthalen-2-yl) formate has a molecular weight of 363.45 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylmethanamine;ethane;(5-ethynyl-6,8-difluoro-4-propan-2-ylnaphthalen-2-yl) formate is sourced from PubChem (CID 178101750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).