2-(2-amino-3,3,3-trifluoropropyl)-4-fluoroaniline;hydrochloride

C9H11ClF4N2 — CID 117047246

IUPAC2-(2-amino-3,3,3-trifluoropropyl)-4-fluoroaniline;hydrochloride
SMILESCl.Nc1ccc(F)cc1CC(N)C(F)(F)F
InChIInChI=1S/C9H10F4N2.ClH/c10-6-1-2-7(14)5(3-6)4-8(15)9(11,12)13;/h1-3,8H,4,14-15H2;1H
InChIKeyPIBMPONENHZJIN-UHFFFAOYSA-N
MW258.65 g/mol
LogP2.26
Rot. Bonds2

About 2-(2-amino-3,3,3-trifluoropropyl)-4-fluoroaniline;hydrochloride

2-(2-amino-3,3,3-trifluoropropyl)-4-fluoroaniline;hydrochloride (PubChem CID 117047246) has the molecular formula C9H11ClF4N2 and a molecular weight of 258.65 g/mol. Its IUPAC name is 2-(2-amino-3,3,3-trifluoropropyl)-4-fluoroaniline;hydrochloride.

Molecular Properties

Compound Name2-(2-amino-3,3,3-trifluoropropyl)-4-fluoroaniline;hydrochloride
PubChem CID117047246
Molecular FormulaC9H11ClF4N2
Molecular Weight258.65 g/mol
Exact Mass258.05
IUPAC Name2-(2-amino-3,3,3-trifluoropropyl)-4-fluoroaniline;hydrochloride
SMILESCl.Nc1ccc(F)cc1CC(N)C(F)(F)F
InChIInChI=1S/C9H10F4N2.ClH/c10-6-1-2-7(14)5(3-6)4-8(15)9(11,12)13;/h1-3,8H,4,14-15H2;1H
InChIKeyPIBMPONENHZJIN-UHFFFAOYSA-N
XLogP2.26
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.65
LogP ≤ 52.26
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-(2-amino-3,3,3-trifluoropropyl)-2-fluoroaniline;hydrochloride
CID 117046713
2-(2,2-dimethoxyethyl)-4-fluoroaniline
CID 55253176
4-(2,5-difluorophenyl)-1,1,1-trifluorobutan-2-amine
CID 117046746
2-(3-aminobutyl)-4-fluoroaniline
CID 105440162
4-fluoro-2-(methoxymethyl)aniline;hydrochloride
CID 75481190
1-(5-fluoro-2-methylphenyl)-3,3-dimethylbutan-2-amine
CID 105373655
4-fluoro-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline
CID 55006653
2-[(dimethylamino)methyl]-4-fluoroaniline
CID 43443724
4-fluoro-2-propylaniline
CID 23348947
4-fluoro-2-(10,10,10-trifluorodecyl)aniline
CID 152556058
1-(2-chloro-5-fluorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine
CID 103312379
2-amino-3-(2,5-difluorophenyl)propan-1-ol;hydrochloride
CID 170891936

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3,3,3-trifluoropropyl)-4-fluoroaniline;hydrochloride?
The IUPAC name of 2-(2-amino-3,3,3-trifluoropropyl)-4-fluoroaniline;hydrochloride (CID 117047246) is 2-(2-amino-3,3,3-trifluoropropyl)-4-fluoroaniline;hydrochloride.
What is the SMILES notation for 2-(2-amino-3,3,3-trifluoropropyl)-4-fluoroaniline;hydrochloride?
The canonical SMILES for 2-(2-amino-3,3,3-trifluoropropyl)-4-fluoroaniline;hydrochloride is Cl.Nc1ccc(F)cc1CC(N)C(F)(F)F.
What is the InChIKey of 2-(2-amino-3,3,3-trifluoropropyl)-4-fluoroaniline;hydrochloride?
The InChIKey is PIBMPONENHZJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F4N2.ClH/c10-6-1-2-7(14)5(3-6)4-8(15)9(11,12)13;/h1-3,8H,4,14-15H2;1H.
What are the key properties of 2-(2-amino-3,3,3-trifluoropropyl)-4-fluoroaniline;hydrochloride?
2-(2-amino-3,3,3-trifluoropropyl)-4-fluoroaniline;hydrochloride has a molecular weight of 258.65 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3,3,3-trifluoropropyl)-4-fluoroaniline;hydrochloride is sourced from PubChem (CID 117047246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).