4,4,4-trifluoro-1-(5-fluoro-2-methylphenyl)-N-methyl-3-(trifluoromethyl)butan-2-amine

C13H14F7N — CID 103312373

IUPAC4,4,4-trifluoro-1-(5-fluoro-2-methylphenyl)-N-methyl-3-(trifluoromethyl)butan-2-amine
SMILESCNC(Cc1cc(F)ccc1C)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H14F7N/c1-7-3-4-9(14)5-8(7)6-10(21-2)11(12(15,16)17)13(18,19)20/h3-5,10-11,21H,6H2,1-2H3
InChIKeyNMZDUYCUHHUAHS-UHFFFAOYSA-N
MW317.25 g/mol
LogP4.01
Rot. Bonds4

About 4,4,4-trifluoro-1-(5-fluoro-2-methylphenyl)-N-methyl-3-(trifluoromethyl)butan-2-amine

4,4,4-trifluoro-1-(5-fluoro-2-methylphenyl)-N-methyl-3-(trifluoromethyl)butan-2-amine (PubChem CID 103312373) has the molecular formula C13H14F7N and a molecular weight of 317.25 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(5-fluoro-2-methylphenyl)-N-methyl-3-(trifluoromethyl)butan-2-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(5-fluoro-2-methylphenyl)-N-methyl-3-(trifluoromethyl)butan-2-amine
PubChem CID103312373
Molecular FormulaC13H14F7N
Molecular Weight317.25 g/mol
Exact Mass317.10
IUPAC Name4,4,4-trifluoro-1-(5-fluoro-2-methylphenyl)-N-methyl-3-(trifluoromethyl)butan-2-amine
SMILESCNC(Cc1cc(F)ccc1C)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H14F7N/c1-7-3-4-9(14)5-8(7)6-10(21-2)11(12(15,16)17)13(18,19)20/h3-5,10-11,21H,6H2,1-2H3
InChIKeyNMZDUYCUHHUAHS-UHFFFAOYSA-N
XLogP4.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-ethoxy-1-(5-fluoro-2-methylphenyl)-N-methylbutan-2-amine
CID 105373925
1-(5-fluoro-2-methylphenyl)-3-methoxy-N-methylhexan-2-amine
CID 105374363
1-(2-chloro-4-methylphenyl)-4,4,4-trifluoro-N-methyl-3-(trifluoromethyl)butan-2-amine
CID 106867579
1-(7-bicyclo[4.1.0]heptanyl)-2-(5-fluoro-2-methylphenyl)-N-methylethanamine
CID 105377331
1-(5-fluoro-2-methylphenyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-2-amine
CID 103216517
2-(5-fluoro-2-methylphenyl)-N-methyl-1-(2,4,6-trimethylphenyl)ethanamine
CID 105377134
1-(5-fluoro-2-methylphenyl)-3-methyl-N-propylbutan-2-amine
CID 105373704
2-(5-fluoro-2-methylphenyl)-N-methyl-1-(4-methylphenyl)ethanamine
CID 105373660
1-(5-fluoro-2-methylphenyl)-N-methyl-3-phenylpropan-2-amine
CID 105373668
2-(5-fluoro-2-methylphenyl)-N-methyl-1-(4-propan-2-ylphenyl)ethanamine
CID 105373632
1-(5-fluoro-2-methylphenyl)-3,3-dimethylbutan-2-amine
CID 105373655
1-(4-ethylphenyl)-2-(5-fluoro-2-methylphenyl)-N-methylethanamine
CID 105373685

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(5-fluoro-2-methylphenyl)-N-methyl-3-(trifluoromethyl)butan-2-amine?
The IUPAC name of 4,4,4-trifluoro-1-(5-fluoro-2-methylphenyl)-N-methyl-3-(trifluoromethyl)butan-2-amine (CID 103312373) is 4,4,4-trifluoro-1-(5-fluoro-2-methylphenyl)-N-methyl-3-(trifluoromethyl)butan-2-amine.
What is the SMILES notation for 4,4,4-trifluoro-1-(5-fluoro-2-methylphenyl)-N-methyl-3-(trifluoromethyl)butan-2-amine?
The canonical SMILES for 4,4,4-trifluoro-1-(5-fluoro-2-methylphenyl)-N-methyl-3-(trifluoromethyl)butan-2-amine is CNC(Cc1cc(F)ccc1C)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-1-(5-fluoro-2-methylphenyl)-N-methyl-3-(trifluoromethyl)butan-2-amine?
The InChIKey is NMZDUYCUHHUAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F7N/c1-7-3-4-9(14)5-8(7)6-10(21-2)11(12(15,16)17)13(18,19)20/h3-5,10-11,21H,6H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-1-(5-fluoro-2-methylphenyl)-N-methyl-3-(trifluoromethyl)butan-2-amine?
4,4,4-trifluoro-1-(5-fluoro-2-methylphenyl)-N-methyl-3-(trifluoromethyl)butan-2-amine has a molecular weight of 317.25 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(5-fluoro-2-methylphenyl)-N-methyl-3-(trifluoromethyl)butan-2-amine is sourced from PubChem (CID 103312373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).