1-(2-chloro-5-nitrophenyl)-2,2,2-trifluoroethanamine

C8H6ClF3N2O2 — CID 77128404

IUPAC1-(2-chloro-5-nitrophenyl)-2,2,2-trifluoroethanamine
SMILESNC(c1cc([N+](=O)[O-])ccc1Cl)C(F)(F)F
InChIInChI=1S/C8H6ClF3N2O2/c9-6-2-1-4(14(15)16)3-5(6)7(13)8(10,11)12/h1-3,7H,13H2
InChIKeyKEXVTWPYVCCXAI-UHFFFAOYSA-N
MW254.59 g/mol
LogP2.81
Rot. Bonds2

About 1-(2-chloro-5-nitrophenyl)-2,2,2-trifluoroethanamine

1-(2-chloro-5-nitrophenyl)-2,2,2-trifluoroethanamine (PubChem CID 77128404) has the molecular formula C8H6ClF3N2O2 and a molecular weight of 254.59 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrophenyl)-2,2,2-trifluoroethanamine.

Molecular Properties

Compound Name1-(2-chloro-5-nitrophenyl)-2,2,2-trifluoroethanamine
PubChem CID77128404
Molecular FormulaC8H6ClF3N2O2
Molecular Weight254.59 g/mol
Exact Mass254.01
IUPAC Name1-(2-chloro-5-nitrophenyl)-2,2,2-trifluoroethanamine
SMILESNC(c1cc([N+](=O)[O-])ccc1Cl)C(F)(F)F
InChIInChI=1S/C8H6ClF3N2O2/c9-6-2-1-4(14(15)16)3-5(6)7(13)8(10,11)12/h1-3,7H,13H2
InChIKeyKEXVTWPYVCCXAI-UHFFFAOYSA-N
XLogP2.81
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.59
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-amino-3-(2-chloro-5-nitrophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171241895
(1S)-2,2,2-trifluoro-1-(2-fluoro-5-nitrophenyl)ethanamine
CID 66511161
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-nitrophenol;hydrochloride
CID 171245431
ethyl (3R)-3-amino-3-(2-chloro-5-nitrophenyl)-2,2-difluoropropanoate
CID 171241884
(3R)-3-amino-3-(2-chloro-5-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171248618
(1S)-1-(2-chloro-5-nitrophenyl)-3-fluoropropan-1-amine
CID 171226335
(1S)-1-(2-chloro-5-nitrophenyl)prop-2-en-1-amine
CID 131084690
1-chloro-4-nitro-2-propan-2-ylbenzene
CID 21051004
methyl (2S)-2-amino-2-(2-chloro-5-nitrophenyl)acetate
CID 171206781
4-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-2-nitroaniline
CID 66512272
methyl (2R)-2-amino-2-(2-chloro-5-nitrophenyl)acetate;hydrochloride
CID 171226356
(1R)-1-(2-chloro-5-nitrophenyl)but-3-en-1-amine
CID 171206747

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitrophenyl)-2,2,2-trifluoroethanamine?
The IUPAC name of 1-(2-chloro-5-nitrophenyl)-2,2,2-trifluoroethanamine (CID 77128404) is 1-(2-chloro-5-nitrophenyl)-2,2,2-trifluoroethanamine.
What is the SMILES notation for 1-(2-chloro-5-nitrophenyl)-2,2,2-trifluoroethanamine?
The canonical SMILES for 1-(2-chloro-5-nitrophenyl)-2,2,2-trifluoroethanamine is NC(c1cc([N+](=O)[O-])ccc1Cl)C(F)(F)F.
What is the InChIKey of 1-(2-chloro-5-nitrophenyl)-2,2,2-trifluoroethanamine?
The InChIKey is KEXVTWPYVCCXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3N2O2/c9-6-2-1-4(14(15)16)3-5(6)7(13)8(10,11)12/h1-3,7H,13H2.
What are the key properties of 1-(2-chloro-5-nitrophenyl)-2,2,2-trifluoroethanamine?
1-(2-chloro-5-nitrophenyl)-2,2,2-trifluoroethanamine has a molecular weight of 254.59 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitrophenyl)-2,2,2-trifluoroethanamine is sourced from PubChem (CID 77128404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).