(1S)-1-[2-(2,2-difluoro-2-phenylethoxy)-4-fluorophenyl]ethanamine

C16H16F3NO — CID 104893336

IUPAC(1S)-1-[2-(2,2-difluoro-2-phenylethoxy)-4-fluorophenyl]ethanamine
SMILESC[C@H](N)c1ccc(F)cc1OCC(F)(F)c1ccccc1
InChIInChI=1S/C16H16F3NO/c1-11(20)14-8-7-13(17)9-15(14)21-10-16(18,19)12-5-3-2-4-6-12/h2-9,11H,10,20H2,1H3/t11-/m0/s1
InChIKeyKUXLNIADWKSYBG-NSHDSACASA-N
MW295.30 g/mol
LogP4.02
Rot. Bonds5

About (1S)-1-[2-(2,2-difluoro-2-phenylethoxy)-4-fluorophenyl]ethanamine

(1S)-1-[2-(2,2-difluoro-2-phenylethoxy)-4-fluorophenyl]ethanamine (PubChem CID 104893336) has the molecular formula C16H16F3NO and a molecular weight of 295.30 g/mol. Its IUPAC name is (1S)-1-[2-(2,2-difluoro-2-phenylethoxy)-4-fluorophenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[2-(2,2-difluoro-2-phenylethoxy)-4-fluorophenyl]ethanamine
PubChem CID104893336
Molecular FormulaC16H16F3NO
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name(1S)-1-[2-(2,2-difluoro-2-phenylethoxy)-4-fluorophenyl]ethanamine
SMILESC[C@H](N)c1ccc(F)cc1OCC(F)(F)c1ccccc1
InChIInChI=1S/C16H16F3NO/c1-11(20)14-8-7-13(17)9-15(14)21-10-16(18,19)12-5-3-2-4-6-12/h2-9,11H,10,20H2,1H3/t11-/m0/s1
InChIKeyKUXLNIADWKSYBG-NSHDSACASA-N
XLogP4.02
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-bromo-2-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine
CID 102946387
1-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-2-phenylpropan-2-ol
CID 63367980
1-[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]-2-methylpropan-2-ol
CID 78935976
3-[2-(1-aminoethyl)-5-fluorophenoxy]-2,2-dimethylpropanoic acid
CID 79629205
1-[5-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-2-phenylpropan-2-ol
CID 63366269
(1S)-1-[3-chloro-4-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine
CID 104893346
(1R)-1-[3-chloro-4-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine
CID 104893345
2-[2-(1-aminoethyl)-5-fluorophenoxy]acetamide
CID 63066360
1-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]propan-2-ol
CID 63368001
(1R)-1-[2-[(3,5-difluorophenyl)methoxy]-4-fluorophenyl]ethanamine
CID 105402600
2-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 78935841
(1R)-1-(2-decoxy-4-fluorophenyl)ethanamine
CID 63486431

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(2,2-difluoro-2-phenylethoxy)-4-fluorophenyl]ethanamine?
The IUPAC name of (1S)-1-[2-(2,2-difluoro-2-phenylethoxy)-4-fluorophenyl]ethanamine (CID 104893336) is (1S)-1-[2-(2,2-difluoro-2-phenylethoxy)-4-fluorophenyl]ethanamine.
What is the SMILES notation for (1S)-1-[2-(2,2-difluoro-2-phenylethoxy)-4-fluorophenyl]ethanamine?
The canonical SMILES for (1S)-1-[2-(2,2-difluoro-2-phenylethoxy)-4-fluorophenyl]ethanamine is C[C@H](N)c1ccc(F)cc1OCC(F)(F)c1ccccc1.
What is the InChIKey of (1S)-1-[2-(2,2-difluoro-2-phenylethoxy)-4-fluorophenyl]ethanamine?
The InChIKey is KUXLNIADWKSYBG-NSHDSACASA-N. The full InChI is InChI=1S/C16H16F3NO/c1-11(20)14-8-7-13(17)9-15(14)21-10-16(18,19)12-5-3-2-4-6-12/h2-9,11H,10,20H2,1H3/t11-/m0/s1.
What are the key properties of (1S)-1-[2-(2,2-difluoro-2-phenylethoxy)-4-fluorophenyl]ethanamine?
(1S)-1-[2-(2,2-difluoro-2-phenylethoxy)-4-fluorophenyl]ethanamine has a molecular weight of 295.30 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(2,2-difluoro-2-phenylethoxy)-4-fluorophenyl]ethanamine is sourced from PubChem (CID 104893336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).