1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methyl-N-propylethane-1,2-diamine

C13H18F4N2 — CID 115350824

IUPAC1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methyl-N-propylethane-1,2-diamine
SMILESCCCN(C)C(CN)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H18F4N2/c1-3-4-19(2)12(8-18)9-5-10(13(15,16)17)7-11(14)6-9/h5-7,12H,3-4,8,18H2,1-2H3
InChIKeyXPMORKVHQCXCLG-UHFFFAOYSA-N
MW278.29 g/mol
LogP3.19
Rot. Bonds5

About 1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methyl-N-propylethane-1,2-diamine

1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methyl-N-propylethane-1,2-diamine (PubChem CID 115350824) has the molecular formula C13H18F4N2 and a molecular weight of 278.29 g/mol. Its IUPAC name is 1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methyl-N-propylethane-1,2-diamine.

Molecular Properties

Compound Name1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methyl-N-propylethane-1,2-diamine
PubChem CID115350824
Molecular FormulaC13H18F4N2
Molecular Weight278.29 g/mol
Exact Mass278.14
IUPAC Name1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methyl-N-propylethane-1,2-diamine
SMILESCCCN(C)C(CN)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H18F4N2/c1-3-4-19(2)12(8-18)9-5-10(13(15,16)17)7-11(14)6-9/h5-7,12H,3-4,8,18H2,1-2H3
InChIKeyXPMORKVHQCXCLG-UHFFFAOYSA-N
XLogP3.19
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(dimethylamino)ethyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylethane-1,2-diamine
CID 115350857
1-(4-fluorophenyl)-N-methyl-N-propylethane-1,2-diamine
CID 43271043
1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine
CID 115350832
1-(3,4-difluorophenyl)-N-methyl-N-propylethane-1,2-diamine
CID 43271010
1-(3,5-difluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 106528761
(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 66517668
1-(3,5-difluorophenyl)-N-[2-(dimethylamino)ethyl]-N-propylethane-1,2-diamine
CID 106528613
ethyl 3-(dimethylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate
CID 115351279
1-(3,5-difluorophenyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine
CID 106528656
1-(3,5-difluorophenyl)-N-methyl-N-(2-methylbutyl)ethane-1,2-diamine
CID 106528505
(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butan-1-ol
CID 97294442
(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butan-1-ol
CID 97294441

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methyl-N-propylethane-1,2-diamine?
The IUPAC name of 1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methyl-N-propylethane-1,2-diamine (CID 115350824) is 1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methyl-N-propylethane-1,2-diamine.
What is the SMILES notation for 1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methyl-N-propylethane-1,2-diamine?
The canonical SMILES for 1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methyl-N-propylethane-1,2-diamine is CCCN(C)C(CN)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methyl-N-propylethane-1,2-diamine?
The InChIKey is XPMORKVHQCXCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F4N2/c1-3-4-19(2)12(8-18)9-5-10(13(15,16)17)7-11(14)6-9/h5-7,12H,3-4,8,18H2,1-2H3.
What are the key properties of 1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methyl-N-propylethane-1,2-diamine?
1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methyl-N-propylethane-1,2-diamine has a molecular weight of 278.29 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methyl-N-propylethane-1,2-diamine is sourced from PubChem (CID 115350824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).