1,1,1-trifluoro-N-[(1S)-2-methoxy-1-phenylethyl]pent-4-en-2-amine

C14H18F3NO — CID 58625327

IUPAC1,1,1-trifluoro-N-[(1S)-2-methoxy-1-phenylethyl]pent-4-en-2-amine
SMILESC=CCC(N[C@H](COC)c1ccccc1)C(F)(F)F
InChIInChI=1S/C14H18F3NO/c1-3-7-13(14(15,16)17)18-12(10-19-2)11-8-5-4-6-9-11/h3-6,8-9,12-13,18H,1,7,10H2,2H3/t12-,13?/m1/s1
InChIKeyXZPFXUKETSLRLI-PZORYLMUSA-N
MW273.30 g/mol
LogP3.47
Rot. Bonds7

About 1,1,1-trifluoro-N-[(1S)-2-methoxy-1-phenylethyl]pent-4-en-2-amine

1,1,1-trifluoro-N-[(1S)-2-methoxy-1-phenylethyl]pent-4-en-2-amine (PubChem CID 58625327) has the molecular formula C14H18F3NO and a molecular weight of 273.30 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[(1S)-2-methoxy-1-phenylethyl]pent-4-en-2-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[(1S)-2-methoxy-1-phenylethyl]pent-4-en-2-amine
PubChem CID58625327
Molecular FormulaC14H18F3NO
Molecular Weight273.30 g/mol
Exact Mass273.13
IUPAC Name1,1,1-trifluoro-N-[(1S)-2-methoxy-1-phenylethyl]pent-4-en-2-amine
SMILESC=CCC(N[C@H](COC)c1ccccc1)C(F)(F)F
InChIInChI=1S/C14H18F3NO/c1-3-7-13(14(15,16)17)18-12(10-19-2)11-8-5-4-6-9-11/h3-6,8-9,12-13,18H,1,7,10H2,2H3/t12-,13?/m1/s1
InChIKeyXZPFXUKETSLRLI-PZORYLMUSA-N
XLogP3.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Benzyl(2-methoxyethyl)amine
CID 2396989
3-(2,4-difluorophenyl)-N-methyl-3-morpholin-4-ylpropan-1-amine
CID 54765676
2-(Benzylamino)-2-phenylethan-1-ol
CID 234875
3-Phenyl-2-{[2-(trifluoromethyl)benzyl]amino}-1-propanol
CID 15944997
3-(4-Fluorophenyl)morpholine
CID 3831072
(R)-(-)-N-Benzyl-2-phenylglycinol
CID 10656907
(1R)-2-Methoxy-1-phenylethan-1-amine
CID 11019045
3-Phenylmorpholine
CID 3613837
2-Methoxy-1-phenylethan-1-amine
CID 11105539
beta-(Methylamino)benzeneethanol
CID 12247455
3-Phenylmorpholine--hydrogen chloride (1/1)
CID 17749820
(2-Methoxy-1-methyl-ethyl)-(3-methyl-benzyl)-amine hydrobromide
CID 9549622

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[(1S)-2-methoxy-1-phenylethyl]pent-4-en-2-amine?
The IUPAC name of 1,1,1-trifluoro-N-[(1S)-2-methoxy-1-phenylethyl]pent-4-en-2-amine (CID 58625327) is 1,1,1-trifluoro-N-[(1S)-2-methoxy-1-phenylethyl]pent-4-en-2-amine.
What is the SMILES notation for 1,1,1-trifluoro-N-[(1S)-2-methoxy-1-phenylethyl]pent-4-en-2-amine?
The canonical SMILES for 1,1,1-trifluoro-N-[(1S)-2-methoxy-1-phenylethyl]pent-4-en-2-amine is C=CCC(N[C@H](COC)c1ccccc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[(1S)-2-methoxy-1-phenylethyl]pent-4-en-2-amine?
The InChIKey is XZPFXUKETSLRLI-PZORYLMUSA-N. The full InChI is InChI=1S/C14H18F3NO/c1-3-7-13(14(15,16)17)18-12(10-19-2)11-8-5-4-6-9-11/h3-6,8-9,12-13,18H,1,7,10H2,2H3/t12-,13?/m1/s1.
What are the key properties of 1,1,1-trifluoro-N-[(1S)-2-methoxy-1-phenylethyl]pent-4-en-2-amine?
1,1,1-trifluoro-N-[(1S)-2-methoxy-1-phenylethyl]pent-4-en-2-amine has a molecular weight of 273.30 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[(1S)-2-methoxy-1-phenylethyl]pent-4-en-2-amine is sourced from PubChem (CID 58625327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).