(1S)-2,2,3,3,3-pentafluoro-1-(4-phenoxyphenyl)propan-1-amine

C15H12F5NO — CID 171311776

IUPAC(1S)-2,2,3,3,3-pentafluoro-1-(4-phenoxyphenyl)propan-1-amine
SMILESN[C@@H](c1ccc(Oc2ccccc2)cc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H12F5NO/c16-14(17,15(18,19)20)13(21)10-6-8-12(9-7-10)22-11-4-2-1-3-5-11/h1-9,13H,21H2/t13-/m0/s1
InChIKeyQGCJEFNGYXLHBL-ZDUSSCGKSA-N
MW317.26 g/mol
LogP4.68
Rot. Bonds4

About (1S)-2,2,3,3,3-pentafluoro-1-(4-phenoxyphenyl)propan-1-amine

(1S)-2,2,3,3,3-pentafluoro-1-(4-phenoxyphenyl)propan-1-amine (PubChem CID 171311776) has the molecular formula C15H12F5NO and a molecular weight of 317.26 g/mol. Its IUPAC name is (1S)-2,2,3,3,3-pentafluoro-1-(4-phenoxyphenyl)propan-1-amine.

Molecular Properties

Compound Name(1S)-2,2,3,3,3-pentafluoro-1-(4-phenoxyphenyl)propan-1-amine
PubChem CID171311776
Molecular FormulaC15H12F5NO
Molecular Weight317.26 g/mol
Exact Mass317.08
IUPAC Name(1S)-2,2,3,3,3-pentafluoro-1-(4-phenoxyphenyl)propan-1-amine
SMILESN[C@@H](c1ccc(Oc2ccccc2)cc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H12F5NO/c16-14(17,15(18,19)20)13(21)10-6-8-12(9-7-10)22-11-4-2-1-3-5-11/h1-9,13H,21H2/t13-/m0/s1
InChIKeyQGCJEFNGYXLHBL-ZDUSSCGKSA-N
XLogP4.68
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,3-pentafluoro-1-(4-phenylphenyl)propan-1-amine
CID 43248519
(1R)-2,2,3,3,3-pentafluoro-1-(4-phenylphenyl)propan-1-amine;hydrochloride
CID 171312478
(1R)-2,2,3,3,3-pentafluoro-1-(4-trimethylsilyloxyphenyl)propan-1-amine
CID 171312443
(1S)-2,2,3,3,3-pentafluoro-1-(4-propan-2-yloxyphenyl)propan-1-amine;hydrochloride
CID 171311850
1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-phenoxybenzene
CID 154271060
(1S)-2,2,3,3,3-pentafluoro-1-naphthalen-2-ylpropan-1-amine
CID 171311499
(1R)-2,2,3,3,3-pentafluoro-1-naphthalen-2-ylpropan-1-amine;hydrochloride
CID 171312213
(3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propan-1-ol;hydrochloride
CID 171249308
(1R)-2,2,3,3,3-pentafluoro-1-(3-phenylmethoxyphenyl)propan-1-amine
CID 171312580
(1S)-1-[4-(4-bromophenoxy)phenyl]-2,2,2-trifluoroethanamine
CID 66510442
(1R)-2,2,2-trifluoro-1-(3-phenoxyphenyl)ethanamine;hydrochloride
CID 171239754
[(1R,2S)-1,2-diamino-1-(4-phenoxyphenyl)propan-2-yl]phosphonic acid
CID 102389288

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2,3,3,3-pentafluoro-1-(4-phenoxyphenyl)propan-1-amine?
The IUPAC name of (1S)-2,2,3,3,3-pentafluoro-1-(4-phenoxyphenyl)propan-1-amine (CID 171311776) is (1S)-2,2,3,3,3-pentafluoro-1-(4-phenoxyphenyl)propan-1-amine.
What is the SMILES notation for (1S)-2,2,3,3,3-pentafluoro-1-(4-phenoxyphenyl)propan-1-amine?
The canonical SMILES for (1S)-2,2,3,3,3-pentafluoro-1-(4-phenoxyphenyl)propan-1-amine is N[C@@H](c1ccc(Oc2ccccc2)cc1)C(F)(F)C(F)(F)F.
What is the InChIKey of (1S)-2,2,3,3,3-pentafluoro-1-(4-phenoxyphenyl)propan-1-amine?
The InChIKey is QGCJEFNGYXLHBL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H12F5NO/c16-14(17,15(18,19)20)13(21)10-6-8-12(9-7-10)22-11-4-2-1-3-5-11/h1-9,13H,21H2/t13-/m0/s1.
What are the key properties of (1S)-2,2,3,3,3-pentafluoro-1-(4-phenoxyphenyl)propan-1-amine?
(1S)-2,2,3,3,3-pentafluoro-1-(4-phenoxyphenyl)propan-1-amine has a molecular weight of 317.26 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2,3,3,3-pentafluoro-1-(4-phenoxyphenyl)propan-1-amine is sourced from PubChem (CID 171311776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).