3-[[2-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]amino]butan-1-ol

C13H18F4N2O — CID 83176675

IUPAC3-[[2-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]amino]butan-1-ol
SMILESCC(CCO)NC(CN)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H18F4N2O/c1-8(2-3-20)19-12(7-18)9-4-10(13(15,16)17)6-11(14)5-9/h4-6,8,12,19-20H,2-3,7,18H2,1H3
InChIKeyXOXNLEITFIKMEI-UHFFFAOYSA-N
MW294.29 g/mol
LogP2.20
Rot. Bonds6

About 3-[[2-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]amino]butan-1-ol

3-[[2-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]amino]butan-1-ol (PubChem CID 83176675) has the molecular formula C13H18F4N2O and a molecular weight of 294.29 g/mol. Its IUPAC name is 3-[[2-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]amino]butan-1-ol.

Molecular Properties

Compound Name3-[[2-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]amino]butan-1-ol
PubChem CID83176675
Molecular FormulaC13H18F4N2O
Molecular Weight294.29 g/mol
Exact Mass294.14
IUPAC Name3-[[2-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]amino]butan-1-ol
SMILESCC(CCO)NC(CN)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H18F4N2O/c1-8(2-3-20)19-12(7-18)9-4-10(13(15,16)17)6-11(14)5-9/h4-6,8,12,19-20H,2-3,7,18H2,1H3
InChIKeyXOXNLEITFIKMEI-UHFFFAOYSA-N
XLogP2.20
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(ethylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propan-1-ol
CID 113292116
(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 66517668
2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(propylamino)ethanol
CID 115351216
1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanamine
CID 18543066
3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-(methylamino)propanamide
CID 115351328
3-[[2-amino-1-(4-methoxyphenyl)ethyl]amino]butan-1-ol
CID 83177620
3-[[2-amino-1-[4-(dimethylamino)phenyl]ethyl]amino]butan-1-ol
CID 83177263
(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride
CID 171226978
(1R,2R)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]propan-2-ol
CID 131320049
(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diol
CID 175586599
(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylethanamine
CID 118492024
(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butan-1-ol
CID 97294442

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]amino]butan-1-ol?
The IUPAC name of 3-[[2-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]amino]butan-1-ol (CID 83176675) is 3-[[2-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]amino]butan-1-ol.
What is the SMILES notation for 3-[[2-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]amino]butan-1-ol?
The canonical SMILES for 3-[[2-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]amino]butan-1-ol is CC(CCO)NC(CN)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[[2-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]amino]butan-1-ol?
The InChIKey is XOXNLEITFIKMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F4N2O/c1-8(2-3-20)19-12(7-18)9-4-10(13(15,16)17)6-11(14)5-9/h4-6,8,12,19-20H,2-3,7,18H2,1H3.
What are the key properties of 3-[[2-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]amino]butan-1-ol?
3-[[2-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]amino]butan-1-ol has a molecular weight of 294.29 g/mol, XLogP of 2.20, 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-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]amino]butan-1-ol is sourced from PubChem (CID 83176675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).