N-[1-(3,5-dimethylphenyl)ethyl]-3,3,3-trifluoropropan-1-amine

C13H18F3N — CID 81343670

IUPACN-[1-(3,5-dimethylphenyl)ethyl]-3,3,3-trifluoropropan-1-amine
SMILESCc1cc(C)cc(C(C)NCCC(F)(F)F)c1
InChIInChI=1S/C13H18F3N/c1-9-6-10(2)8-12(7-9)11(3)17-5-4-13(14,15)16/h6-8,11,17H,4-5H2,1-3H3
InChIKeyQSEGXVDRGXQFRB-UHFFFAOYSA-N
MW245.29 g/mol
LogP3.91
Rot. Bonds4

About N-[1-(3,5-dimethylphenyl)ethyl]-3,3,3-trifluoropropan-1-amine

N-[1-(3,5-dimethylphenyl)ethyl]-3,3,3-trifluoropropan-1-amine (PubChem CID 81343670) has the molecular formula C13H18F3N and a molecular weight of 245.29 g/mol. Its IUPAC name is N-[1-(3,5-dimethylphenyl)ethyl]-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound NameN-[1-(3,5-dimethylphenyl)ethyl]-3,3,3-trifluoropropan-1-amine
PubChem CID81343670
Molecular FormulaC13H18F3N
Molecular Weight245.29 g/mol
Exact Mass245.14
IUPAC NameN-[1-(3,5-dimethylphenyl)ethyl]-3,3,3-trifluoropropan-1-amine
SMILESCc1cc(C)cc(C(C)NCCC(F)(F)F)c1
InChIInChI=1S/C13H18F3N/c1-9-6-10(2)8-12(7-9)11(3)17-5-4-13(14,15)16/h6-8,11,17H,4-5H2,1-3H3
InChIKeyQSEGXVDRGXQFRB-UHFFFAOYSA-N
XLogP3.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-[1-(3,3,3-trifluoropropylamino)ethyl]benzene-1,3-diol
CID 107706521
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CID 81359086
3,3,3-trifluoro-N-(1-naphthalen-2-ylethyl)propan-1-amine
CID 60696710
5,5,5-trifluoro-N-[1-(3-methylphenyl)ethyl]pentan-1-amine
CID 115496246
1-(3,5-dimethylphenyl)-N-(2-methylsulfanylethyl)ethanamine
CID 81300970
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3,3-trifluoropropan-1-amine
CID 63226050
N-[1-(3,5-dimethylphenyl)ethyl]pent-3-yn-1-amine
CID 104758095
1-(3,5-dimethylphenyl)-4,4,4-trifluoro-N-propylbutan-1-amine
CID 79954110
3,3,3-trifluoro-N-[1-(3-methylpyrazin-2-yl)ethyl]propan-1-amine
CID 102612905
(1S)-N-ethyl-1-[3-methyl-5-(trifluoromethyl)phenyl]ethanamine
CID 58900711
1-(3,5-dimethylphenyl)-4,4,4-trifluorobutan-1-ol
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CID 97357890

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-dimethylphenyl)ethyl]-3,3,3-trifluoropropan-1-amine?
The IUPAC name of N-[1-(3,5-dimethylphenyl)ethyl]-3,3,3-trifluoropropan-1-amine (CID 81343670) is N-[1-(3,5-dimethylphenyl)ethyl]-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for N-[1-(3,5-dimethylphenyl)ethyl]-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for N-[1-(3,5-dimethylphenyl)ethyl]-3,3,3-trifluoropropan-1-amine is Cc1cc(C)cc(C(C)NCCC(F)(F)F)c1.
What is the InChIKey of N-[1-(3,5-dimethylphenyl)ethyl]-3,3,3-trifluoropropan-1-amine?
The InChIKey is QSEGXVDRGXQFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N/c1-9-6-10(2)8-12(7-9)11(3)17-5-4-13(14,15)16/h6-8,11,17H,4-5H2,1-3H3.
What are the key properties of N-[1-(3,5-dimethylphenyl)ethyl]-3,3,3-trifluoropropan-1-amine?
N-[1-(3,5-dimethylphenyl)ethyl]-3,3,3-trifluoropropan-1-amine has a molecular weight of 245.29 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-dimethylphenyl)ethyl]-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 81343670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).