3-[[2-amino-1-[2-(trifluoromethyl)phenyl]ethyl]amino]propan-1-ol

C12H17F3N2O — CID 65378871

IUPAC3-[[2-amino-1-[2-(trifluoromethyl)phenyl]ethyl]amino]propan-1-ol
SMILESNCC(NCCCO)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H17F3N2O/c13-12(14,15)10-5-2-1-4-9(10)11(8-16)17-6-3-7-18/h1-2,4-5,11,17-18H,3,6-8,16H2
InChIKeyNDEJBQMIBAUGRY-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.68
Rot. Bonds6

About 3-[[2-amino-1-[2-(trifluoromethyl)phenyl]ethyl]amino]propan-1-ol

3-[[2-amino-1-[2-(trifluoromethyl)phenyl]ethyl]amino]propan-1-ol (PubChem CID 65378871) has the molecular formula C12H17F3N2O and a molecular weight of 262.27 g/mol. Its IUPAC name is 3-[[2-amino-1-[2-(trifluoromethyl)phenyl]ethyl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[2-amino-1-[2-(trifluoromethyl)phenyl]ethyl]amino]propan-1-ol
PubChem CID65378871
Molecular FormulaC12H17F3N2O
Molecular Weight262.27 g/mol
Exact Mass262.13
IUPAC Name3-[[2-amino-1-[2-(trifluoromethyl)phenyl]ethyl]amino]propan-1-ol
SMILESNCC(NCCCO)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H17F3N2O/c13-12(14,15)10-5-2-1-4-9(10)11(8-16)17-6-3-7-18/h1-2,4-5,11,17-18H,3,6-8,16H2
InChIKeyNDEJBQMIBAUGRY-UHFFFAOYSA-N
XLogP1.68
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylprop-2-enyl)-1-[2-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 114616293
(1S)-2-amino-1-[2-(trifluoromethyl)phenyl]ethanol
CID 40787149
(2S)-2-amino-2-[2-(trifluoromethyl)phenyl]ethanol
CID 66514163
3-[[2-amino-1-(2,4-difluorophenyl)ethyl]amino]propan-1-ol
CID 65378664
2-amino-2-[2-(trifluoromethyl)phenyl]ethanol;methane
CID 160725618
3-[[2-amino-1-(4-phenylphenyl)ethyl]amino]propan-1-ol
CID 65377405
N-(3-bromophenyl)-1-[2-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 65377278
5-[[2-amino-1-[2-(methoxymethyl)phenyl]ethyl]amino]pentan-1-ol
CID 107316874
N-cyclohexyl-1-[2-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 65384743
N-piperidin-1-yl-1-[2-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 83012265
5-[(2-amino-1-quinolin-8-ylethyl)amino]pentan-1-ol
CID 107316843
5-[[2-amino-1-(1-benzothiophen-3-yl)ethyl]amino]pentan-1-ol
CID 107317019

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-1-[2-(trifluoromethyl)phenyl]ethyl]amino]propan-1-ol?
The IUPAC name of 3-[[2-amino-1-[2-(trifluoromethyl)phenyl]ethyl]amino]propan-1-ol (CID 65378871) is 3-[[2-amino-1-[2-(trifluoromethyl)phenyl]ethyl]amino]propan-1-ol.
What is the SMILES notation for 3-[[2-amino-1-[2-(trifluoromethyl)phenyl]ethyl]amino]propan-1-ol?
The canonical SMILES for 3-[[2-amino-1-[2-(trifluoromethyl)phenyl]ethyl]amino]propan-1-ol is NCC(NCCCO)c1ccccc1C(F)(F)F.
What is the InChIKey of 3-[[2-amino-1-[2-(trifluoromethyl)phenyl]ethyl]amino]propan-1-ol?
The InChIKey is NDEJBQMIBAUGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O/c13-12(14,15)10-5-2-1-4-9(10)11(8-16)17-6-3-7-18/h1-2,4-5,11,17-18H,3,6-8,16H2.
What are the key properties of 3-[[2-amino-1-[2-(trifluoromethyl)phenyl]ethyl]amino]propan-1-ol?
3-[[2-amino-1-[2-(trifluoromethyl)phenyl]ethyl]amino]propan-1-ol has a molecular weight of 262.27 g/mol, XLogP of 1.68, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-1-[2-(trifluoromethyl)phenyl]ethyl]amino]propan-1-ol is sourced from PubChem (CID 65378871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).