N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylpropane-1,3-diamine

C12H16F4N2 — CID 115318812

IUPACN'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylpropane-1,3-diamine
SMILESCN(CCCN)Cc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C12H16F4N2/c1-18(6-2-5-17)8-9-3-4-10(13)7-11(9)12(14,15)16/h3-4,7H,2,5-6,8,17H2,1H3
InChIKeyRROPEGQDPLNUJM-UHFFFAOYSA-N
MW264.27 g/mol
LogP2.63
Rot. Bonds5

About N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylpropane-1,3-diamine

N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylpropane-1,3-diamine (PubChem CID 115318812) has the molecular formula C12H16F4N2 and a molecular weight of 264.27 g/mol. Its IUPAC name is N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylpropane-1,3-diamine
PubChem CID115318812
Molecular FormulaC12H16F4N2
Molecular Weight264.27 g/mol
Exact Mass264.12
IUPAC NameN'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylpropane-1,3-diamine
SMILESCN(CCCN)Cc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C12H16F4N2/c1-18(6-2-5-17)8-9-3-4-10(13)7-11(9)12(14,15)16/h3-4,7H,2,5-6,8,17H2,1H3
InChIKeyRROPEGQDPLNUJM-UHFFFAOYSA-N
XLogP2.63
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N'-[(5-fluoro-2-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine
CID 81493923
N'-methyl-N'-[(2,4,5-trifluorophenyl)methyl]propane-1,3-diamine
CID 104869635
5-[[4-amino-2-(trifluoromethyl)phenyl]methyl-methylamino]pentan-1-ol
CID 107198188
4-[[methyl(propyl)amino]methyl]-3-(trifluoromethyl)aniline
CID 81117342
1-[4-fluoro-2-(trifluoromethyl)phenyl]propan-2-one
CID 117115013
1-N-[(2,5-difluorophenyl)methyl]-1-N-methylpentane-1,4-diamine
CID 115203931
N'-[(2-bromo-3-fluorophenyl)methyl]-N'-methylpropane-1,3-diamine
CID 115319274
5-[(2,5-difluorophenyl)methyl-methylamino]pentan-2-one
CID 115236590
4-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]butan-1-ol
CID 110931579
N'-[(2,4-difluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine
CID 79645329
2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,1,3,3-tetramethylguanidine
CID 111044992
N'-[(2,4-dichlorophenyl)methyl]-N'-methylbutane-1,4-diamine
CID 115201351

Frequently Asked Questions

What is the IUPAC name of N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylpropane-1,3-diamine?
The IUPAC name of N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylpropane-1,3-diamine (CID 115318812) is N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylpropane-1,3-diamine.
What is the SMILES notation for N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylpropane-1,3-diamine?
The canonical SMILES for N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylpropane-1,3-diamine is CN(CCCN)Cc1ccc(F)cc1C(F)(F)F.
What is the InChIKey of N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylpropane-1,3-diamine?
The InChIKey is RROPEGQDPLNUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F4N2/c1-18(6-2-5-17)8-9-3-4-10(13)7-11(9)12(14,15)16/h3-4,7H,2,5-6,8,17H2,1H3.
What are the key properties of N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylpropane-1,3-diamine?
N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylpropane-1,3-diamine has a molecular weight of 264.27 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylpropane-1,3-diamine is sourced from PubChem (CID 115318812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).