(1S)-2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethanamine

C9H8F5NO — CID 171249830

IUPAC(1S)-2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethanamine
SMILESN[C@@H](c1cccc(OC(F)(F)F)c1)C(F)F
InChIInChI=1S/C9H8F5NO/c10-8(11)7(15)5-2-1-3-6(4-5)16-9(12,13)14/h1-4,7-8H,15H2/t7-/m0/s1
InChIKeyQAEMXOYGMTVHFI-ZETCQYMHSA-N
MW241.16 g/mol
LogP2.85
Rot. Bonds3

About (1S)-2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethanamine

(1S)-2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethanamine (PubChem CID 171249830) has the molecular formula C9H8F5NO and a molecular weight of 241.16 g/mol. Its IUPAC name is (1S)-2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethanamine
PubChem CID171249830
Molecular FormulaC9H8F5NO
Molecular Weight241.16 g/mol
Exact Mass241.05
IUPAC Name(1S)-2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethanamine
SMILESN[C@@H](c1cccc(OC(F)(F)F)c1)C(F)F
InChIInChI=1S/C9H8F5NO/c10-8(11)7(15)5-2-1-3-6(4-5)16-9(12,13)14/h1-4,7-8H,15H2/t7-/m0/s1
InChIKeyQAEMXOYGMTVHFI-ZETCQYMHSA-N
XLogP2.85
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.16
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2R)-1-amino-1-[3-(trifluoromethoxy)phenyl]propan-2-ol;hydrochloride
CID 171161777
(1S)-2-methyl-1-[3-(trifluoromethoxy)phenyl]butan-1-amine
CID 171229811
(1S,2R)-1-amino-3-methyl-1-[3-(trifluoromethoxy)phenyl]butan-2-ol;hydrochloride
CID 171161785
(1R)-2,2,2-trideuterio-1-[3-(trifluoromethoxy)phenyl]ethanamine
CID 156699931
2-cyclopropyl-1-[3-(trifluoromethoxy)phenyl]propan-1-amine
CID 115854106
(1S,2R)-2-amino-1-cyclopropyl-2-[3-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 171160346
2-amino-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 107104709
1-amino-1-[3-(trifluoromethoxy)phenyl]propan-2-one
CID 138110122
(1R)-1-[3-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride
CID 171210172
(S)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine
CID 171242513
(S)-[3-(difluoromethoxy)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine
CID 171241669
(1R,2S)-1-amino-5-methyl-1-[3-(trifluoromethoxy)phenyl]hexan-2-ol
CID 171264181

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethanamine?
The IUPAC name of (1S)-2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethanamine (CID 171249830) is (1S)-2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethanamine.
What is the SMILES notation for (1S)-2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethanamine?
The canonical SMILES for (1S)-2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethanamine is N[C@@H](c1cccc(OC(F)(F)F)c1)C(F)F.
What is the InChIKey of (1S)-2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethanamine?
The InChIKey is QAEMXOYGMTVHFI-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H8F5NO/c10-8(11)7(15)5-2-1-3-6(4-5)16-9(12,13)14/h1-4,7-8H,15H2/t7-/m0/s1.
What are the key properties of (1S)-2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethanamine?
(1S)-2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethanamine has a molecular weight of 241.16 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethanamine is sourced from PubChem (CID 171249830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).