N-methyl-4-(oxolan-2-yl)-1-[2-(trifluoromethyl)phenyl]butan-1-amine

C16H22F3NO — CID 104993115

IUPACN-methyl-4-(oxolan-2-yl)-1-[2-(trifluoromethyl)phenyl]butan-1-amine
SMILESCNC(CCCC1CCCO1)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H22F3NO/c1-20-15(10-4-6-12-7-5-11-21-12)13-8-2-3-9-14(13)16(17,18)19/h2-3,8-9,12,15,20H,4-7,10-11H2,1H3
InChIKeyZADFAGJTKZFAKV-UHFFFAOYSA-N
MW301.35 g/mol
LogP4.32
Rot. Bonds6

About N-methyl-4-(oxolan-2-yl)-1-[2-(trifluoromethyl)phenyl]butan-1-amine

N-methyl-4-(oxolan-2-yl)-1-[2-(trifluoromethyl)phenyl]butan-1-amine (PubChem CID 104993115) has the molecular formula C16H22F3NO and a molecular weight of 301.35 g/mol. Its IUPAC name is N-methyl-4-(oxolan-2-yl)-1-[2-(trifluoromethyl)phenyl]butan-1-amine.

Molecular Properties

Compound NameN-methyl-4-(oxolan-2-yl)-1-[2-(trifluoromethyl)phenyl]butan-1-amine
PubChem CID104993115
Molecular FormulaC16H22F3NO
Molecular Weight301.35 g/mol
Exact Mass301.17
IUPAC NameN-methyl-4-(oxolan-2-yl)-1-[2-(trifluoromethyl)phenyl]butan-1-amine
SMILESCNC(CCCC1CCCO1)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H22F3NO/c1-20-15(10-4-6-12-7-5-11-21-12)13-8-2-3-9-14(13)16(17,18)19/h2-3,8-9,12,15,20H,4-7,10-11H2,1H3
InChIKeyZADFAGJTKZFAKV-UHFFFAOYSA-N
XLogP4.32
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-2-(oxolan-2-yl)-1-[2-(trifluoromethyl)phenyl]ethanamine
CID 62800663
1-(2-fluoro-3-methylphenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine
CID 104993224
[3-(oxan-2-yl)-1-[2-(trifluoromethyl)phenyl]propyl]hydrazine
CID 105304775
1-[2-(difluoromethoxy)phenyl]-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 104993696
1-(4-chloro-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine
CID 65164563
1-(2-fluorophenyl)-N-methyl-3-(oxan-2-yl)propan-1-amine
CID 115828162
N-methyl-3-(oxolan-2-yl)-1-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 115852134
1-(2-fluoro-4-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine
CID 81304740
1-(2-bromo-3-methylphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 114024223
1-(4-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine
CID 65167486
1-(4-bromo-2-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine
CID 104993158
[1-(2,3-dimethylphenyl)-4-(oxolan-2-yl)butyl]hydrazine
CID 105314004

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(oxolan-2-yl)-1-[2-(trifluoromethyl)phenyl]butan-1-amine?
The IUPAC name of N-methyl-4-(oxolan-2-yl)-1-[2-(trifluoromethyl)phenyl]butan-1-amine (CID 104993115) is N-methyl-4-(oxolan-2-yl)-1-[2-(trifluoromethyl)phenyl]butan-1-amine.
What is the SMILES notation for N-methyl-4-(oxolan-2-yl)-1-[2-(trifluoromethyl)phenyl]butan-1-amine?
The canonical SMILES for N-methyl-4-(oxolan-2-yl)-1-[2-(trifluoromethyl)phenyl]butan-1-amine is CNC(CCCC1CCCO1)c1ccccc1C(F)(F)F.
What is the InChIKey of N-methyl-4-(oxolan-2-yl)-1-[2-(trifluoromethyl)phenyl]butan-1-amine?
The InChIKey is ZADFAGJTKZFAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO/c1-20-15(10-4-6-12-7-5-11-21-12)13-8-2-3-9-14(13)16(17,18)19/h2-3,8-9,12,15,20H,4-7,10-11H2,1H3.
What are the key properties of N-methyl-4-(oxolan-2-yl)-1-[2-(trifluoromethyl)phenyl]butan-1-amine?
N-methyl-4-(oxolan-2-yl)-1-[2-(trifluoromethyl)phenyl]butan-1-amine has a molecular weight of 301.35 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(oxolan-2-yl)-1-[2-(trifluoromethyl)phenyl]butan-1-amine is sourced from PubChem (CID 104993115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).