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

C15H23F3N2O — CID 107104687

IUPACN-(2-ethylbutyl)-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine
SMILESCCC(CC)CNC(CN)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C15H23F3N2O/c1-3-11(4-2)10-20-14(9-19)12-6-5-7-13(8-12)21-15(16,17)18/h5-8,11,14,20H,3-4,9-10,19H2,1-2H3
InChIKeyHFONTNHAYRKFMF-UHFFFAOYSA-N
MW304.36 g/mol
LogP3.61
Rot. Bonds8

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

N-(2-ethylbutyl)-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine (PubChem CID 107104687) has the molecular formula C15H23F3N2O and a molecular weight of 304.36 g/mol. Its IUPAC name is N-(2-ethylbutyl)-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-(2-ethylbutyl)-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine
PubChem CID107104687
Molecular FormulaC15H23F3N2O
Molecular Weight304.36 g/mol
Exact Mass304.18
IUPAC NameN-(2-ethylbutyl)-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine
SMILESCCC(CC)CNC(CN)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C15H23F3N2O/c1-3-11(4-2)10-20-14(9-19)12-6-5-7-13(8-12)21-15(16,17)18/h5-8,11,14,20H,3-4,9-10,19H2,1-2H3
InChIKeyHFONTNHAYRKFMF-UHFFFAOYSA-N
XLogP3.61
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-but-2-ynyl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 107104677
2-(2,2-dimethylhydrazinyl)-2-[3-(trifluoromethoxy)phenyl]ethanamine
CID 107104668
(1S)-2-methyl-1-[3-(trifluoromethoxy)phenyl]butan-1-amine
CID 171229811
N-methyl-N-pentan-3-yl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 107104622
N-ethyl-N',N'-dimethyl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 79093108
N-ethyl-N-methyl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 107104604
3-(ethylamino)-3-[3-(trifluoromethoxy)phenyl]propanamide
CID 107105283
N-[(2-methylcyclopropyl)-[3-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 65419758
2-amino-1-[3-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 122199367
2-[fluoro-[3-(trifluoromethoxy)phenyl]methyl]-3-methylbutan-1-amine
CID 107443824
N-ethyl-1-[3-(trifluoromethoxy)phenyl]hexan-1-amine
CID 115854010
N-(2,2-difluoroethyl)-1-(3-propoxyphenyl)ethane-1,2-diamine
CID 115406289

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylbutyl)-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine?
The IUPAC name of N-(2-ethylbutyl)-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine (CID 107104687) is N-(2-ethylbutyl)-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine.
What is the SMILES notation for N-(2-ethylbutyl)-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine?
The canonical SMILES for N-(2-ethylbutyl)-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine is CCC(CC)CNC(CN)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-(2-ethylbutyl)-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine?
The InChIKey is HFONTNHAYRKFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N2O/c1-3-11(4-2)10-20-14(9-19)12-6-5-7-13(8-12)21-15(16,17)18/h5-8,11,14,20H,3-4,9-10,19H2,1-2H3.
What are the key properties of N-(2-ethylbutyl)-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine?
N-(2-ethylbutyl)-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine has a molecular weight of 304.36 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylbutyl)-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 107104687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).