1-[4-(1-aminoethyl)-2-(trifluoromethyl)phenyl]-3-methoxypropan-1-amine;2,2,2-trifluoroacetic acid

C15H20F6N2O3 — CID 89387794

IUPAC1-[4-(1-aminoethyl)-2-(trifluoromethyl)phenyl]-3-methoxypropan-1-amine;2,2,2-trifluoroacetic acid
SMILESCOCCC(N)c1ccc(C(C)N)cc1C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19F3N2O.C2HF3O2/c1-8(17)9-3-4-10(12(18)5-6-19-2)11(7-9)13(14,15)16;3-2(4,5)1(6)7/h3-4,7-8,12H,5-6,17-18H2,1-2H3;(H,6,7)
InChIKeyRVQGWPGUSFRKDH-UHFFFAOYSA-N
MW390.32 g/mol
LogP3.39
Rot. Bonds5

About 1-[4-(1-aminoethyl)-2-(trifluoromethyl)phenyl]-3-methoxypropan-1-amine;2,2,2-trifluoroacetic acid

1-[4-(1-aminoethyl)-2-(trifluoromethyl)phenyl]-3-methoxypropan-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 89387794) has the molecular formula C15H20F6N2O3 and a molecular weight of 390.32 g/mol. Its IUPAC name is 1-[4-(1-aminoethyl)-2-(trifluoromethyl)phenyl]-3-methoxypropan-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-(1-aminoethyl)-2-(trifluoromethyl)phenyl]-3-methoxypropan-1-amine;2,2,2-trifluoroacetic acid
PubChem CID89387794
Molecular FormulaC15H20F6N2O3
Molecular Weight390.32 g/mol
Exact Mass390.14
IUPAC Name1-[4-(1-aminoethyl)-2-(trifluoromethyl)phenyl]-3-methoxypropan-1-amine;2,2,2-trifluoroacetic acid
SMILESCOCCC(N)c1ccc(C(C)N)cc1C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19F3N2O.C2HF3O2/c1-8(17)9-3-4-10(12(18)5-6-19-2)11(7-9)13(14,15)16;3-2(4,5)1(6)7/h3-4,7-8,12H,5-6,17-18H2,1-2H3;(H,6,7)
InChIKeyRVQGWPGUSFRKDH-UHFFFAOYSA-N
XLogP3.39
TPSA98.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.32
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-4-[4-methoxy-2-(trifluoromethyl)phenyl]butanoic acid
CID 117443816
3-amino-3-[4-methoxy-2-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
CID 170875043
(1R)-1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanamine
CID 131503753
(1S)-3-fluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 171227736
3-methoxy-1-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 62790379
(1S)-1-[4-methoxy-2-(trifluoromethyl)phenyl]butane-1,4-diamine
CID 171227710
ethyl (3R)-3-amino-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate
CID 171208180
4-[(1S)-1-amino-3-hydroxypropyl]-3-(trifluoromethyl)phenol
CID 131872319
(2R)-2-amino-2-[4-methoxy-2-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 171227759
4-(4-methoxybutan-2-ylamino)-2-(trifluoromethyl)benzoic acid
CID 64605960
2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methoxybutan-1-one
CID 107290956
methyl (3R)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 79020632

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-aminoethyl)-2-(trifluoromethyl)phenyl]-3-methoxypropan-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-(1-aminoethyl)-2-(trifluoromethyl)phenyl]-3-methoxypropan-1-amine;2,2,2-trifluoroacetic acid (CID 89387794) is 1-[4-(1-aminoethyl)-2-(trifluoromethyl)phenyl]-3-methoxypropan-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-(1-aminoethyl)-2-(trifluoromethyl)phenyl]-3-methoxypropan-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-(1-aminoethyl)-2-(trifluoromethyl)phenyl]-3-methoxypropan-1-amine;2,2,2-trifluoroacetic acid is COCCC(N)c1ccc(C(C)N)cc1C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-(1-aminoethyl)-2-(trifluoromethyl)phenyl]-3-methoxypropan-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is RVQGWPGUSFRKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O.C2HF3O2/c1-8(17)9-3-4-10(12(18)5-6-19-2)11(7-9)13(14,15)16;3-2(4,5)1(6)7/h3-4,7-8,12H,5-6,17-18H2,1-2H3;(H,6,7).
What are the key properties of 1-[4-(1-aminoethyl)-2-(trifluoromethyl)phenyl]-3-methoxypropan-1-amine;2,2,2-trifluoroacetic acid?
1-[4-(1-aminoethyl)-2-(trifluoromethyl)phenyl]-3-methoxypropan-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 390.32 g/mol, XLogP of 3.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-aminoethyl)-2-(trifluoromethyl)phenyl]-3-methoxypropan-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 89387794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).