3-(1-methylimidazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-amine

C14H16F3N3O — CID 105049951

IUPAC3-(1-methylimidazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-amine
SMILESCn1ccnc1CCC(N)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H16F3N3O/c1-20-9-8-19-13(20)7-6-12(18)10-2-4-11(5-3-10)21-14(15,16)17/h2-5,8-9,12H,6-7,18H2,1H3
InChIKeyCCEYAPOEDJFEBR-UHFFFAOYSA-N
MW299.30 g/mol
LogP2.95
Rot. Bonds5

About 3-(1-methylimidazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-amine

3-(1-methylimidazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-amine (PubChem CID 105049951) has the molecular formula C14H16F3N3O and a molecular weight of 299.30 g/mol. Its IUPAC name is 3-(1-methylimidazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-amine.

Molecular Properties

Compound Name3-(1-methylimidazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-amine
PubChem CID105049951
Molecular FormulaC14H16F3N3O
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC Name3-(1-methylimidazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-amine
SMILESCn1ccnc1CCC(N)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H16F3N3O/c1-20-9-8-19-13(20)7-6-12(18)10-2-4-11(5-3-10)21-14(15,16)17/h2-5,8-9,12H,6-7,18H2,1H3
InChIKeyCCEYAPOEDJFEBR-UHFFFAOYSA-N
XLogP2.95
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-3-(1-methylimidazol-2-yl)propan-1-amine
CID 114529915
3-(2-methylpyrazol-3-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 103031051
3-(1-methylimidazol-2-yl)-1-phenylpropan-1-amine
CID 64503955
2-(1-ethylimidazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]ethanamine
CID 105009337
1-(4-ethylsulfanylphenyl)-3-(1-methylimidazol-2-yl)propan-1-amine
CID 106848552
1-(3-fluoro-4-methylphenyl)-3-(1-methylimidazol-2-yl)propan-1-amine
CID 114529940
2-(1-methylimidazol-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 61214878
1-methyl-2-[1-[4-(trifluoromethoxy)phenyl]ethylsulfinylmethyl]imidazole
CID 75379554
(1S)-3-fluoro-1-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 171227277
1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)ethanamine
CID 171986196
4,4,4-trifluoro-1-[4-(trifluoromethoxy)phenyl]butan-1-amine
CID 104992805
(1R)-4,4,4-trifluoro-1-[4-(trifluoromethoxy)phenyl]butan-1-amine
CID 171207695

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylimidazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-amine?
The IUPAC name of 3-(1-methylimidazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-amine (CID 105049951) is 3-(1-methylimidazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-amine.
What is the SMILES notation for 3-(1-methylimidazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-amine?
The canonical SMILES for 3-(1-methylimidazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-amine is Cn1ccnc1CCC(N)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-(1-methylimidazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-amine?
The InChIKey is CCEYAPOEDJFEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O/c1-20-9-8-19-13(20)7-6-12(18)10-2-4-11(5-3-10)21-14(15,16)17/h2-5,8-9,12H,6-7,18H2,1H3.
What are the key properties of 3-(1-methylimidazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-amine?
3-(1-methylimidazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-amine has a molecular weight of 299.30 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylimidazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-amine is sourced from PubChem (CID 105049951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).