1-[1-(3,4,5-trifluorophenyl)propylamino]propan-2-ol

C12H16F3NO — CID 58528719

IUPAC1-[1-(3,4,5-trifluorophenyl)propylamino]propan-2-ol
SMILESCCC(NCC(C)O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H16F3NO/c1-3-11(16-6-7(2)17)8-4-9(13)12(15)10(14)5-8/h4-5,7,11,16-17H,3,6H2,1-2H3
InChIKeyACWJRJRCTUFYED-UHFFFAOYSA-N
MW247.26 g/mol
LogP2.53
Rot. Bonds5

About 1-[1-(3,4,5-trifluorophenyl)propylamino]propan-2-ol

1-[1-(3,4,5-trifluorophenyl)propylamino]propan-2-ol (PubChem CID 58528719) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is 1-[1-(3,4,5-trifluorophenyl)propylamino]propan-2-ol.

Molecular Properties

Compound Name1-[1-(3,4,5-trifluorophenyl)propylamino]propan-2-ol
PubChem CID58528719
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC Name1-[1-(3,4,5-trifluorophenyl)propylamino]propan-2-ol
SMILESCCC(NCC(C)O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H16F3NO/c1-3-11(16-6-7(2)17)8-4-9(13)12(15)10(14)5-8/h4-5,7,11,16-17H,3,6H2,1-2H3
InChIKeyACWJRJRCTUFYED-UHFFFAOYSA-N
XLogP2.53
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[1-(4-chlorophenyl)propylamino]propan-2-ol
CID 103906772
(2S)-1-[[(1R)-1-(4-methylphenyl)propyl]amino]propan-2-ol
CID 93081997
(2R)-1-[[(1R)-1-(3-bromophenyl)propyl]amino]propan-2-ol
CID 93288110
1-[1-(4-methoxyphenyl)propylamino]propan-2-ol
CID 43499339
1-[1-(2,6-dichlorophenyl)propylamino]propan-2-ol
CID 115704208
(1S)-1-(3,4,5-trifluorophenyl)propan-1-amine
CID 55255857
5-methyl-N-propyl-1-(3,4,5-trifluorophenyl)hexan-1-amine
CID 83161134
(2S)-1-[1-(3-fluoro-4-methylsulfanylphenyl)ethylamino]propan-2-ol
CID 103906460
3-(ethylamino)-3-(3,4,5-trifluorophenyl)propanamide
CID 65233734
(2R)-1-[1-(3-fluoro-4-methylsulfanylphenyl)ethylamino]propan-2-ol
CID 103906795
2-methyl-N-propyl-1-(3,4,5-trifluorophenyl)butan-1-amine
CID 79445771
1-(1-phenylpropylamino)butan-2-ol
CID 62305218

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4,5-trifluorophenyl)propylamino]propan-2-ol?
The IUPAC name of 1-[1-(3,4,5-trifluorophenyl)propylamino]propan-2-ol (CID 58528719) is 1-[1-(3,4,5-trifluorophenyl)propylamino]propan-2-ol.
What is the SMILES notation for 1-[1-(3,4,5-trifluorophenyl)propylamino]propan-2-ol?
The canonical SMILES for 1-[1-(3,4,5-trifluorophenyl)propylamino]propan-2-ol is CCC(NCC(C)O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 1-[1-(3,4,5-trifluorophenyl)propylamino]propan-2-ol?
The InChIKey is ACWJRJRCTUFYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-3-11(16-6-7(2)17)8-4-9(13)12(15)10(14)5-8/h4-5,7,11,16-17H,3,6H2,1-2H3.
What are the key properties of 1-[1-(3,4,5-trifluorophenyl)propylamino]propan-2-ol?
1-[1-(3,4,5-trifluorophenyl)propylamino]propan-2-ol has a molecular weight of 247.26 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4,5-trifluorophenyl)propylamino]propan-2-ol is sourced from PubChem (CID 58528719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).