N-but-2-ynyl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine

C13H15F3N2O — CID 107104677

IUPACN-but-2-ynyl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine
SMILESCC#CCNC(CN)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H15F3N2O/c1-2-3-7-18-12(9-17)10-5-4-6-11(8-10)19-13(14,15)16/h4-6,8,12,18H,7,9,17H2,1H3
InChIKeyKXKQOPWRNACQLL-UHFFFAOYSA-N
MW272.27 g/mol
LogP2.20
Rot. Bonds5

About N-but-2-ynyl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine

N-but-2-ynyl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine (PubChem CID 107104677) has the molecular formula C13H15F3N2O and a molecular weight of 272.27 g/mol. Its IUPAC name is N-but-2-ynyl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-but-2-ynyl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine
PubChem CID107104677
Molecular FormulaC13H15F3N2O
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC NameN-but-2-ynyl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine
SMILESCC#CCNC(CN)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H15F3N2O/c1-2-3-7-18-12(9-17)10-5-4-6-11(8-10)19-13(14,15)16/h4-6,8,12,18H,7,9,17H2,1H3
InChIKeyKXKQOPWRNACQLL-UHFFFAOYSA-N
XLogP2.20
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethylbutyl)-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 107104687
2-(2,2-dimethylhydrazinyl)-2-[3-(trifluoromethoxy)phenyl]ethanamine
CID 107104668
2-amino-1-[3-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 122199367
2-[fluoro-[3-(trifluoromethoxy)phenyl]methyl]-3-methylbutan-1-amine
CID 107443824
N-[[3-(trifluoromethoxy)phenyl]methyl]but-2-yn-1-amine
CID 103868570
[4-methyl-1-[3-(trifluoromethoxy)phenyl]pentyl]hydrazine
CID 105207651
1-(3-methoxyphenyl)-N-prop-2-ynylethane-1,2-diamine
CID 65381566
N-methyl-1-[3-(trifluoromethoxy)phenyl]pent-4-yn-1-amine
CID 112749243
N-ethyl-N-methyl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 107104604
N-ethyl-N',N'-dimethyl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 79093108
N-methyl-N-propan-2-yl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 107104598
3-(ethylamino)-3-[3-(trifluoromethoxy)phenyl]propanamide
CID 107105283

Frequently Asked Questions

What is the IUPAC name of N-but-2-ynyl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine?
The IUPAC name of N-but-2-ynyl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine (CID 107104677) is N-but-2-ynyl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine.
What is the SMILES notation for N-but-2-ynyl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine?
The canonical SMILES for N-but-2-ynyl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine is CC#CCNC(CN)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-but-2-ynyl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine?
The InChIKey is KXKQOPWRNACQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O/c1-2-3-7-18-12(9-17)10-5-4-6-11(8-10)19-13(14,15)16/h4-6,8,12,18H,7,9,17H2,1H3.
What are the key properties of N-but-2-ynyl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine?
N-but-2-ynyl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine has a molecular weight of 272.27 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-ynyl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 107104677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).