2-nitro-1-[3-(trifluoromethyl)phenyl]ethanamine;hydrochloride

C9H10ClF3N2O2 — CID 68646447

IUPAC2-nitro-1-[3-(trifluoromethyl)phenyl]ethanamine;hydrochloride
SMILESCl.NC(C[N+](=O)[O-])c1cccc(C(F)(F)F)c1
InChIInChI=1S/C9H9F3N2O2.ClH/c10-9(11,12)7-3-1-2-6(4-7)8(13)5-14(15)16;/h1-4,8H,5,13H2;1H
InChIKeyGYTBRPHSQABVSJ-UHFFFAOYSA-N
MW270.64 g/mol
LogP2.40
Rot. Bonds3

About 2-nitro-1-[3-(trifluoromethyl)phenyl]ethanamine;hydrochloride

2-nitro-1-[3-(trifluoromethyl)phenyl]ethanamine;hydrochloride (PubChem CID 68646447) has the molecular formula C9H10ClF3N2O2 and a molecular weight of 270.64 g/mol. Its IUPAC name is 2-nitro-1-[3-(trifluoromethyl)phenyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-nitro-1-[3-(trifluoromethyl)phenyl]ethanamine;hydrochloride
PubChem CID68646447
Molecular FormulaC9H10ClF3N2O2
Molecular Weight270.64 g/mol
Exact Mass270.04
IUPAC Name2-nitro-1-[3-(trifluoromethyl)phenyl]ethanamine;hydrochloride
SMILESCl.NC(C[N+](=O)[O-])c1cccc(C(F)(F)F)c1
InChIInChI=1S/C9H9F3N2O2.ClH/c10-9(11,12)7-3-1-2-6(4-7)8(13)5-14(15)16;/h1-4,8H,5,13H2;1H
InChIKeyGYTBRPHSQABVSJ-UHFFFAOYSA-N
XLogP2.40
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.64
LogP ≤ 52.40
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

(1S)-1-[3-(trifluoromethyl)phenyl]pentan-1-amine;hydrochloride
CID 171226375
(4S)-4-amino-4-[3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
CID 171226401
2-propan-2-yloxy-1-[3-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 166520305
(1R)-1-[3-(trifluoromethyl)phenyl]hexan-1-amine;hydrochloride
CID 171206800
2-phenyl-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 43825128
2-amino-N,N-dimethyl-2-[3-(trifluoromethyl)phenyl]ethanesulfonamide;hydrochloride
CID 130332257
2-propan-2-ylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 64634045
[2-amino-2-[3-(trifluoromethyl)phenyl]ethyl] 2,2,2-trifluoroacetate
CID 87099816
ethyl 2-nitro-2-[3-(trifluoromethyl)phenyl]acetate
CID 57327400
(2S)-2-[(1S)-2-nitro-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-one
CID 102267074
N'-methyl-N'-(2-methylpropyl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 54938195
(1R)-3-methyl-1-[3-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 171206817

Frequently Asked Questions

What is the IUPAC name of 2-nitro-1-[3-(trifluoromethyl)phenyl]ethanamine;hydrochloride?
The IUPAC name of 2-nitro-1-[3-(trifluoromethyl)phenyl]ethanamine;hydrochloride (CID 68646447) is 2-nitro-1-[3-(trifluoromethyl)phenyl]ethanamine;hydrochloride.
What is the SMILES notation for 2-nitro-1-[3-(trifluoromethyl)phenyl]ethanamine;hydrochloride?
The canonical SMILES for 2-nitro-1-[3-(trifluoromethyl)phenyl]ethanamine;hydrochloride is Cl.NC(C[N+](=O)[O-])c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-nitro-1-[3-(trifluoromethyl)phenyl]ethanamine;hydrochloride?
The InChIKey is GYTBRPHSQABVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O2.ClH/c10-9(11,12)7-3-1-2-6(4-7)8(13)5-14(15)16;/h1-4,8H,5,13H2;1H.
What are the key properties of 2-nitro-1-[3-(trifluoromethyl)phenyl]ethanamine;hydrochloride?
2-nitro-1-[3-(trifluoromethyl)phenyl]ethanamine;hydrochloride has a molecular weight of 270.64 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-1-[3-(trifluoromethyl)phenyl]ethanamine;hydrochloride is sourced from PubChem (CID 68646447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).