4-[(1R)-1-amino-2,2,2-trifluoroethyl]-3,5-difluoroaniline

C8H7F5N2 — CID 66511460

IUPAC4-[(1R)-1-amino-2,2,2-trifluoroethyl]-3,5-difluoroaniline
SMILESNc1cc(F)c([C@@H](N)C(F)(F)F)c(F)c1
InChIInChI=1S/C8H7F5N2/c9-4-1-3(14)2-5(10)6(4)7(15)8(11,12)13/h1-2,7H,14-15H2/t7-/m1/s1
InChIKeyVSGPAJMJRACZAT-SSDOTTSWSA-N
MW226.15 g/mol
LogP2.11
Rot. Bonds1

About 4-[(1R)-1-amino-2,2,2-trifluoroethyl]-3,5-difluoroaniline

4-[(1R)-1-amino-2,2,2-trifluoroethyl]-3,5-difluoroaniline (PubChem CID 66511460) has the molecular formula C8H7F5N2 and a molecular weight of 226.15 g/mol. Its IUPAC name is 4-[(1R)-1-amino-2,2,2-trifluoroethyl]-3,5-difluoroaniline.

Molecular Properties

Compound Name4-[(1R)-1-amino-2,2,2-trifluoroethyl]-3,5-difluoroaniline
PubChem CID66511460
Molecular FormulaC8H7F5N2
Molecular Weight226.15 g/mol
Exact Mass226.05
IUPAC Name4-[(1R)-1-amino-2,2,2-trifluoroethyl]-3,5-difluoroaniline
SMILESNc1cc(F)c([C@@H](N)C(F)(F)F)c(F)c1
InChIInChI=1S/C8H7F5N2/c9-4-1-3(14)2-5(10)6(4)7(15)8(11,12)13/h1-2,7H,14-15H2/t7-/m1/s1
InChIKeyVSGPAJMJRACZAT-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

4-(Trifluoromethyl)aniline
CID 9964
3-Fluoro-4-methylaniline
CID 9957
4,4'-(Hexafluoroisopropylidene)dianiline
CID 622236
2-Fluoro-4-methylaniline
CID 67984
4-Aminobenzylamine
CID 427814
4-Fluoro-2-(trifluoromethyl)aniline
CID 67853
4-Fluoro-3-(trifluoromethyl)aniline
CID 75377
3-Amino-2-fluorobenzotrifluoride
CID 145569
4-(Heptadecafluorooctyl)aniline
CID 3457302
3,3'-Difluorobenzidine
CID 196976
2-(4-Aminophenyl)ethylamine
CID 72895
2-Fluoro-5-(trifluoromethyl)aniline
CID 136349

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-amino-2,2,2-trifluoroethyl]-3,5-difluoroaniline?
The IUPAC name of 4-[(1R)-1-amino-2,2,2-trifluoroethyl]-3,5-difluoroaniline (CID 66511460) is 4-[(1R)-1-amino-2,2,2-trifluoroethyl]-3,5-difluoroaniline.
What is the SMILES notation for 4-[(1R)-1-amino-2,2,2-trifluoroethyl]-3,5-difluoroaniline?
The canonical SMILES for 4-[(1R)-1-amino-2,2,2-trifluoroethyl]-3,5-difluoroaniline is Nc1cc(F)c([C@@H](N)C(F)(F)F)c(F)c1.
What is the InChIKey of 4-[(1R)-1-amino-2,2,2-trifluoroethyl]-3,5-difluoroaniline?
The InChIKey is VSGPAJMJRACZAT-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H7F5N2/c9-4-1-3(14)2-5(10)6(4)7(15)8(11,12)13/h1-2,7H,14-15H2/t7-/m1/s1.
What are the key properties of 4-[(1R)-1-amino-2,2,2-trifluoroethyl]-3,5-difluoroaniline?
4-[(1R)-1-amino-2,2,2-trifluoroethyl]-3,5-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 4-[(1R)-1-amino-2,2,2-trifluoroethyl]-3,5-difluoroaniline is sourced from PubChem (CID 66511460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).