2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3,4,6-trifluoroaniline

C8H6F6N2 — CID 66511828

IUPAC2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3,4,6-trifluoroaniline
SMILESNc1c(F)cc(F)c(F)c1[C@H](N)C(F)(F)F
InChIInChI=1S/C8H6F6N2/c9-2-1-3(10)6(15)4(5(2)11)7(16)8(12,13)14/h1,7H,15-16H2/t7-/m0/s1
InChIKeyMKMDSITXYBPXFM-ZETCQYMHSA-N
MW244.14 g/mol
LogP2.25
Rot. Bonds1

About 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3,4,6-trifluoroaniline

2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3,4,6-trifluoroaniline (PubChem CID 66511828) has the molecular formula C8H6F6N2 and a molecular weight of 244.14 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3,4,6-trifluoroaniline.

Molecular Properties

Compound Name2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3,4,6-trifluoroaniline
PubChem CID66511828
Molecular FormulaC8H6F6N2
Molecular Weight244.14 g/mol
Exact Mass244.04
IUPAC Name2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3,4,6-trifluoroaniline
SMILESNc1c(F)cc(F)c(F)c1[C@H](N)C(F)(F)F
InChIInChI=1S/C8H6F6N2/c9-2-1-3(10)6(15)4(5(2)11)7(16)8(12,13)14/h1,7H,15-16H2/t7-/m0/s1
InChIKeyMKMDSITXYBPXFM-ZETCQYMHSA-N
XLogP2.25
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.14
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-[(1R)-1-amino-2,2,2-trifluoroethyl]-3,5-difluoroaniline
CID 66511460
(1S)-1-(2-amino-3,5,6-trifluorophenyl)ethane-1,2-diamine
CID 66517130
(2S)-2-amino-2-(2-amino-3,5,6-trifluorophenyl)ethanol
CID 66514091
(1R)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethanamine
CID 56971920
(1S)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethanamine
CID 56971921
(1S)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethanamine;hydrochloride
CID 171248276
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4,6-difluoroaniline
CID 66511440
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3,5-difluorophenol
CID 66511522
(1R)-1-(4-bromo-2,3,5,6-tetrafluorophenyl)-2,2,2-trifluoroethanamine
CID 66512670
3-(1-amino-2,2,2-trifluoroethyl)-6-fluoro-2-methoxy-4-phenylaniline
CID 141202301
(3R)-3-amino-2,2-dimethyl-3-(2,3,5,6-tetrafluorophenyl)propan-1-ol;hydrochloride
CID 171249917
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-bromo-3-fluorophenol
CID 66511972

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3,4,6-trifluoroaniline?
The IUPAC name of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3,4,6-trifluoroaniline (CID 66511828) is 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3,4,6-trifluoroaniline.
What is the SMILES notation for 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3,4,6-trifluoroaniline?
The canonical SMILES for 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3,4,6-trifluoroaniline is Nc1c(F)cc(F)c(F)c1[C@H](N)C(F)(F)F.
What is the InChIKey of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3,4,6-trifluoroaniline?
The InChIKey is MKMDSITXYBPXFM-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H6F6N2/c9-2-1-3(10)6(15)4(5(2)11)7(16)8(12,13)14/h1,7H,15-16H2/t7-/m0/s1.
What are the key properties of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3,4,6-trifluoroaniline?
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3,4,6-trifluoroaniline has a molecular weight of 244.14 g/mol, XLogP of 2.25, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3,4,6-trifluoroaniline is sourced from PubChem (CID 66511828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).