2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4,6-difluoroaniline

C8H7F5N2 — CID 66511440

IUPAC2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4,6-difluoroaniline
SMILESNc1c(F)cc(F)cc1[C@@H](N)C(F)(F)F
InChIInChI=1S/C8H7F5N2/c9-3-1-4(6(14)5(10)2-3)7(15)8(11,12)13/h1-2,7H,14-15H2/t7-/m1/s1
InChIKeyZECKQTADSFLONN-SSDOTTSWSA-N
MW226.15 g/mol
LogP2.11
Rot. Bonds1

About 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4,6-difluoroaniline

2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4,6-difluoroaniline (PubChem CID 66511440) has the molecular formula C8H7F5N2 and a molecular weight of 226.15 g/mol. Its IUPAC name is 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4,6-difluoroaniline.

Molecular Properties

Compound Name2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4,6-difluoroaniline
PubChem CID66511440
Molecular FormulaC8H7F5N2
Molecular Weight226.15 g/mol
Exact Mass226.05
IUPAC Name2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4,6-difluoroaniline
SMILESNc1c(F)cc(F)cc1[C@@H](N)C(F)(F)F
InChIInChI=1S/C8H7F5N2/c9-3-1-4(6(14)5(10)2-3)7(15)8(11,12)13/h1-2,7H,14-15H2/t7-/m1/s1
InChIKeyZECKQTADSFLONN-SSDOTTSWSA-N
XLogP2.11
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.15
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-fluorophenol
CID 66511506
(2R)-2-amino-2-(2-amino-3,5-difluorophenyl)acetic acid
CID 130632470
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3,4,6-trifluoroaniline
CID 66511828
(1S)-2,2-dimethyl-1-(2,3,5-trifluorophenyl)propan-1-amine
CID 131505705
(3R)-3-amino-2,2-difluoro-3-(2,3,5-trifluorophenyl)propan-1-ol
CID 131611321
(1S)-1-(2-chloro-5-fluorophenyl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171247942
(1S)-1-[2-(difluoromethyl)-5-fluorophenyl]-2,2,2-trifluoroethanamine
CID 66511138
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3,5-difluorophenol
CID 66511522
(1R)-2,2-dimethyl-1-(2,3,5-trifluorophenyl)propan-1-amine;hydrochloride
CID 171248131
(1S)-1-(2-bromo-4,5-difluorophenyl)-2,2,2-trifluoroethanamine
CID 66511938
(1R)-2,2-difluoro-1-(2,3,5-trifluorophenyl)ethanamine
CID 130612107
4-[(1R)-1-amino-2,2,2-trifluoroethyl]-3,5-difluoroaniline
CID 66511460

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4,6-difluoroaniline?
The IUPAC name of 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4,6-difluoroaniline (CID 66511440) is 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4,6-difluoroaniline.
What is the SMILES notation for 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4,6-difluoroaniline?
The canonical SMILES for 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4,6-difluoroaniline is Nc1c(F)cc(F)cc1[C@@H](N)C(F)(F)F.
What is the InChIKey of 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4,6-difluoroaniline?
The InChIKey is ZECKQTADSFLONN-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H7F5N2/c9-3-1-4(6(14)5(10)2-3)7(15)8(11,12)13/h1-2,7H,14-15H2/t7-/m1/s1.
What are the key properties of 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4,6-difluoroaniline?
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4,6-difluoroaniline has a molecular weight of 226.15 g/mol, XLogP of 2.11, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4,6-difluoroaniline is sourced from PubChem (CID 66511440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).