(1S)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethanamine

C8H5F6N — CID 56971921

IUPAC(1S)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethanamine
SMILESN[C@@H](c1cc(F)c(F)c(F)c1)C(F)(F)F
InChIInChI=1S/C8H5F6N/c9-4-1-3(2-5(10)6(4)11)7(15)8(12,13)14/h1-2,7H,15H2/t7-/m0/s1
InChIKeyKRFBRUSCINUESW-ZETCQYMHSA-N
MW229.12 g/mol
LogP2.67
Rot. Bonds1

About (1S)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethanamine

(1S)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethanamine (PubChem CID 56971921) has the molecular formula C8H5F6N and a molecular weight of 229.12 g/mol. Its IUPAC name is (1S)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethanamine.

Molecular Properties

Compound Name(1S)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethanamine
PubChem CID56971921
Molecular FormulaC8H5F6N
Molecular Weight229.12 g/mol
Exact Mass229.03
IUPAC Name(1S)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethanamine
SMILESN[C@@H](c1cc(F)c(F)c(F)c1)C(F)(F)F
InChIInChI=1S/C8H5F6N/c9-4-1-3(2-5(10)6(4)11)7(15)8(12,13)14/h1-2,7H,15H2/t7-/m0/s1
InChIKeyKRFBRUSCINUESW-ZETCQYMHSA-N
XLogP2.67
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.12
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(1R)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethanamine
CID 56971920
(1S)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethanamine;hydrochloride
CID 171248276
(1R)-2,2,3,3,3-pentafluoro-1-(3,4,5-trifluorophenyl)propan-1-amine
CID 171312383
(3R)-3-amino-2,2-difluoro-3-(3,4,5-trifluorophenyl)propan-1-ol
CID 131480893
(3S)-3-amino-2,2-difluoro-3-(3,4,5-trifluorophenyl)propan-1-ol;hydrochloride
CID 171248283
(1S)-1-(4-chloro-3-fluorophenyl)-2,2,2-trifluoroethanamine
CID 56971915
(1R)-1-(5,6-difluoro-3-pyridinyl)-2,2,2-trifluoroethanamine
CID 130641095
(1S)-1-[4-(difluoromethyl)-3-fluorophenyl]-2,2,2-trifluoroethanamine
CID 66511140
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3,4,6-trifluoroaniline
CID 66511828
(1R)-2-fluoro-1-(3,4,5-trifluorophenyl)ethanamine
CID 124707183
(2R)-2-amino-2-(3,4,5-trifluorophenyl)ethanol;hydrochloride
CID 171225420
(1S)-2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethanamine;hydrochloride
CID 171247770

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethanamine?
The IUPAC name of (1S)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethanamine (CID 56971921) is (1S)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethanamine.
What is the SMILES notation for (1S)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethanamine?
The canonical SMILES for (1S)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethanamine is N[C@@H](c1cc(F)c(F)c(F)c1)C(F)(F)F.
What is the InChIKey of (1S)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethanamine?
The InChIKey is KRFBRUSCINUESW-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H5F6N/c9-4-1-3(2-5(10)6(4)11)7(15)8(12,13)14/h1-2,7H,15H2/t7-/m0/s1.
What are the key properties of (1S)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethanamine?
(1S)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethanamine has a molecular weight of 229.12 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethanamine is sourced from PubChem (CID 56971921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).