3-methyl-1-phenyl-N-(2,2,2-trifluoroethyl)butan-1-amine

C13H18F3N — CID 43096327

IUPAC3-methyl-1-phenyl-N-(2,2,2-trifluoroethyl)butan-1-amine
SMILESCC(C)CC(NCC(F)(F)F)c1ccccc1
InChIInChI=1S/C13H18F3N/c1-10(2)8-12(17-9-13(14,15)16)11-6-4-3-5-7-11/h3-7,10,12,17H,8-9H2,1-2H3
InChIKeyCCGHTOQWJBHEFQ-UHFFFAOYSA-N
MW245.29 g/mol
LogP3.93
Rot. Bonds5

About 3-methyl-1-phenyl-N-(2,2,2-trifluoroethyl)butan-1-amine

3-methyl-1-phenyl-N-(2,2,2-trifluoroethyl)butan-1-amine (PubChem CID 43096327) has the molecular formula C13H18F3N and a molecular weight of 245.29 g/mol. Its IUPAC name is 3-methyl-1-phenyl-N-(2,2,2-trifluoroethyl)butan-1-amine.

Molecular Properties

Compound Name3-methyl-1-phenyl-N-(2,2,2-trifluoroethyl)butan-1-amine
PubChem CID43096327
Molecular FormulaC13H18F3N
Molecular Weight245.29 g/mol
Exact Mass245.14
IUPAC Name3-methyl-1-phenyl-N-(2,2,2-trifluoroethyl)butan-1-amine
SMILESCC(C)CC(NCC(F)(F)F)c1ccccc1
InChIInChI=1S/C13H18F3N/c1-10(2)8-12(17-9-13(14,15)16)11-6-4-3-5-7-11/h3-7,10,12,17H,8-9H2,1-2H3
InChIKeyCCGHTOQWJBHEFQ-UHFFFAOYSA-N
XLogP3.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-(2-chloro-1-phenylethyl)-2,2,2-trifluoroethanamine
CID 65025465
2-N,2-N,2-trimethyl-1-N-(3-methyl-1-phenylbutyl)propane-1,2-diamine
CID 43100072
1,1,1-trifluoro-3-[(3-methyl-1-phenylbutyl)amino]propan-2-ol
CID 103729480
2,2,2-trifluoro-N-(2-methylsulfonyl-1-phenylethyl)ethanamine
CID 75443631
2-methyl-1-phenyl-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 43426280
3-methyl-N-(3-methyl-1-phenylbutyl)-2-propan-2-ylbutan-1-amine
CID 102904029
1-[(3-methyl-1-phenylbutyl)amino]propan-2-ol
CID 43499366
2-[(3-methyl-1-phenylbutyl)amino]acetic acid
CID 43135143
3-methyl-N-(2-methylsulfanylethyl)-1-phenylbutan-1-amine
CID 60697526
2,6-dimethyl-N-(3-methyl-1-phenylbutyl)heptan-4-amine
CID 63438592
3-methyl-1-phenyl-N-(1-phenylethyl)butan-1-amine
CID 43081295
3-methyl-1-phenyl-N-[(1S)-1-phenylethyl]butan-1-amine
CID 81351399

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-phenyl-N-(2,2,2-trifluoroethyl)butan-1-amine?
The IUPAC name of 3-methyl-1-phenyl-N-(2,2,2-trifluoroethyl)butan-1-amine (CID 43096327) is 3-methyl-1-phenyl-N-(2,2,2-trifluoroethyl)butan-1-amine.
What is the SMILES notation for 3-methyl-1-phenyl-N-(2,2,2-trifluoroethyl)butan-1-amine?
The canonical SMILES for 3-methyl-1-phenyl-N-(2,2,2-trifluoroethyl)butan-1-amine is CC(C)CC(NCC(F)(F)F)c1ccccc1.
What is the InChIKey of 3-methyl-1-phenyl-N-(2,2,2-trifluoroethyl)butan-1-amine?
The InChIKey is CCGHTOQWJBHEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N/c1-10(2)8-12(17-9-13(14,15)16)11-6-4-3-5-7-11/h3-7,10,12,17H,8-9H2,1-2H3.
What are the key properties of 3-methyl-1-phenyl-N-(2,2,2-trifluoroethyl)butan-1-amine?
3-methyl-1-phenyl-N-(2,2,2-trifluoroethyl)butan-1-amine has a molecular weight of 245.29 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-phenyl-N-(2,2,2-trifluoroethyl)butan-1-amine is sourced from PubChem (CID 43096327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).