(2R)-2-[(1S)-2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]pent-4-en-1-ol

C14H18F3NO2 — CID 44543032

IUPAC(2R)-2-[(1S)-2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]pent-4-en-1-ol
SMILESC=CC[C@@H](CO)[C@H](Nc1ccc(OC)cc1)C(F)(F)F
InChIInChI=1S/C14H18F3NO2/c1-3-4-10(9-19)13(14(15,16)17)18-11-5-7-12(20-2)8-6-11/h3,5-8,10,13,18-19H,1,4,9H2,2H3/t10-,13-/m0/s1
InChIKeyGARDZDMGLJHMPI-GWCFXTLKSA-N
MW289.30 g/mol
LogP3.22
Rot. Bonds7

About (2R)-2-[(1S)-2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]pent-4-en-1-ol

(2R)-2-[(1S)-2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]pent-4-en-1-ol (PubChem CID 44543032) has the molecular formula C14H18F3NO2 and a molecular weight of 289.30 g/mol. Its IUPAC name is (2R)-2-[(1S)-2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]pent-4-en-1-ol.

Molecular Properties

Compound Name(2R)-2-[(1S)-2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]pent-4-en-1-ol
PubChem CID44543032
Molecular FormulaC14H18F3NO2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Name(2R)-2-[(1S)-2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]pent-4-en-1-ol
SMILESC=CC[C@@H](CO)[C@H](Nc1ccc(OC)cc1)C(F)(F)F
InChIInChI=1S/C14H18F3NO2/c1-3-4-10(9-19)13(14(15,16)17)18-11-5-7-12(20-2)8-6-11/h3,5-8,10,13,18-19H,1,4,9H2,2H3/t10-,13-/m0/s1
InChIKeyGARDZDMGLJHMPI-GWCFXTLKSA-N
XLogP3.22
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-[(2S,3S)-1,1,1-trifluoro-3-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hex-5-en-2-yl]aniline
CID 135072741
4-fluoro-N-[1-(4-methoxyphenyl)but-3-enyl]aniline
CID 11471240
tert-butyl (2R,3S)-4,4,4-trifluoro-2-hydroxy-3-(4-methoxyanilino)butanoate
CID 15380986
4-bromo-N-[1-(4-methoxyphenyl)but-3-enyl]aniline
CID 139240301
4-methoxy-2-(4-methoxyanilino)-4-methylpentan-1-ol
CID 106676177
(2S,3R)-2-butyl-3-(4-methoxyanilino)octan-1-ol
CID 11415574
ethyl (3S,5R)-5-(4-methoxyanilino)-2,2,3-trimethyloct-7-enoate
CID 100942869
N-(difluoromethyl)-4-methoxyaniline
CID 118609343
methyl (2R,3S)-4,4,5,5,5-pentafluoro-3-(4-methoxyanilino)-2-methylpentanoate
CID 101061953
(2R)-2-[(4-methoxyphenyl)methoxy]pent-4-en-1-ol
CID 11673005
4-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534060
1-methoxy-4-[1-(4-methoxyphenyl)but-3-enyl]benzene
CID 10912530

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]pent-4-en-1-ol?
The IUPAC name of (2R)-2-[(1S)-2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]pent-4-en-1-ol (CID 44543032) is (2R)-2-[(1S)-2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]pent-4-en-1-ol.
What is the SMILES notation for (2R)-2-[(1S)-2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]pent-4-en-1-ol?
The canonical SMILES for (2R)-2-[(1S)-2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]pent-4-en-1-ol is C=CC[C@@H](CO)[C@H](Nc1ccc(OC)cc1)C(F)(F)F.
What is the InChIKey of (2R)-2-[(1S)-2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]pent-4-en-1-ol?
The InChIKey is GARDZDMGLJHMPI-GWCFXTLKSA-N. The full InChI is InChI=1S/C14H18F3NO2/c1-3-4-10(9-19)13(14(15,16)17)18-11-5-7-12(20-2)8-6-11/h3,5-8,10,13,18-19H,1,4,9H2,2H3/t10-,13-/m0/s1.
What are the key properties of (2R)-2-[(1S)-2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]pent-4-en-1-ol?
(2R)-2-[(1S)-2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]pent-4-en-1-ol has a molecular weight of 289.30 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]pent-4-en-1-ol is sourced from PubChem (CID 44543032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).