4-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-2-nitroaniline

C8H7ClF3N3O2 — CID 66512272

IUPAC4-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-2-nitroaniline
SMILESNc1cc(Cl)c([C@H](N)C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H7ClF3N3O2/c9-4-2-5(13)6(15(16)17)1-3(4)7(14)8(10,11)12/h1-2,7H,13-14H2/t7-/m0/s1
InChIKeyGBFLKUHQTHGTDD-ZETCQYMHSA-N
MW269.61 g/mol
LogP2.39
Rot. Bonds2

About 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-2-nitroaniline

4-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-2-nitroaniline (PubChem CID 66512272) has the molecular formula C8H7ClF3N3O2 and a molecular weight of 269.61 g/mol. Its IUPAC name is 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-2-nitroaniline.

Molecular Properties

Compound Name4-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-2-nitroaniline
PubChem CID66512272
Molecular FormulaC8H7ClF3N3O2
Molecular Weight269.61 g/mol
Exact Mass269.02
IUPAC Name4-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-2-nitroaniline
SMILESNc1cc(Cl)c([C@H](N)C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H7ClF3N3O2/c9-4-2-5(13)6(15(16)17)1-3(4)7(14)8(10,11)12/h1-2,7H,13-14H2/t7-/m0/s1
InChIKeyGBFLKUHQTHGTDD-ZETCQYMHSA-N
XLogP2.39
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.61
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-5-nitrophenyl)-2,2,2-trifluoroethanamine
CID 77128404
4-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-2-methoxyaniline
CID 66511544
(1S)-2,2,2-trifluoro-1-(5-fluoro-2-nitrophenyl)ethanamine
CID 66510268
4-chloro-5-fluoro-2-nitroaniline
CID 10465141
(1S)-2,2,2-trifluoro-1-(4-methyl-2-nitrophenyl)ethanamine
CID 66510237
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-fluoro-6-nitrophenol
CID 66511647
1-chloro-2-(difluoromethyl)-5-nitro-4-(trifluoromethyl)benzene
CID 171006784
(1S)-2,2,2-trifluoro-1-(2-fluoro-5-nitrophenyl)ethanamine
CID 66511161
5-chloro-2-nitro-4-pyrrol-1-ylaniline
CID 18548859
(1S)-2,2,2-trifluoro-1-(4-fluoro-3-nitrophenyl)ethanamine
CID 66511172
4-chloro-5-(2,2-difluoroethoxy)-2-nitroaniline
CID 147350893
3-(4-amino-2-chloro-5-nitrophenyl)propanal
CID 58500827

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-2-nitroaniline?
The IUPAC name of 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-2-nitroaniline (CID 66512272) is 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-2-nitroaniline.
What is the SMILES notation for 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-2-nitroaniline?
The canonical SMILES for 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-2-nitroaniline is Nc1cc(Cl)c([C@H](N)C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-2-nitroaniline?
The InChIKey is GBFLKUHQTHGTDD-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H7ClF3N3O2/c9-4-2-5(13)6(15(16)17)1-3(4)7(14)8(10,11)12/h1-2,7H,13-14H2/t7-/m0/s1.
What are the key properties of 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-2-nitroaniline?
4-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-2-nitroaniline has a molecular weight of 269.61 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-2-nitroaniline is sourced from PubChem (CID 66512272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).