2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-chloroaniline;hydrochloride

C9H9Cl2F5N2 — CID 171311959

IUPAC2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-chloroaniline;hydrochloride
SMILESCl.Nc1ccc(Cl)cc1[C@H](N)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H8ClF5N2.ClH/c10-4-1-2-6(16)5(3-4)7(17)8(11,12)9(13,14)15;/h1-3,7H,16-17H2;1H/t7-;/m0./s1
InChIKeyUJKSNYRKZZEURV-FJXQXJEOSA-N
MW311.08 g/mol
LogP3.54
Rot. Bonds2

About 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-chloroaniline;hydrochloride

2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-chloroaniline;hydrochloride (PubChem CID 171311959) has the molecular formula C9H9Cl2F5N2 and a molecular weight of 311.08 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-chloroaniline;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-chloroaniline;hydrochloride
PubChem CID171311959
Molecular FormulaC9H9Cl2F5N2
Molecular Weight311.08 g/mol
Exact Mass310.01
IUPAC Name2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-chloroaniline;hydrochloride
SMILESCl.Nc1ccc(Cl)cc1[C@H](N)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H8ClF5N2.ClH/c10-4-1-2-6(16)5(3-4)7(17)8(11,12)9(13,14)15;/h1-3,7H,16-17H2;1H/t7-;/m0./s1
InChIKeyUJKSNYRKZZEURV-FJXQXJEOSA-N
XLogP3.54
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.08
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dichlorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 43248571
(1R)-1-(2-bromo-4-chlorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171312306
2-[(1R)-1-amino-2,2-dimethylpropyl]-4-chloroaniline
CID 130615780
2-[(1S)-1-amino-4,4,4-trifluorobutyl]-4-chloroaniline;hydrochloride
CID 171233845
2-[(1R)-1-aminoethyl]-4-chloroaniline;hydrochloride
CID 171214203
(3S)-3-amino-3-(2-amino-5-chlorophenyl)-2,2-dimethylpropan-1-ol
CID 171251102
(1R)-2,2,3,3,3-pentafluoro-1-(2,3,4-trifluorophenyl)propan-1-amine;hydrochloride
CID 171312382
(1S)-1-(2-chloro-4-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171311611
2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-chloro-6-methylphenol;hydrochloride
CID 171312698
(1S)-1-(2-chloro-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 171311632
(1R)-1-(2-bromo-5-chlorophenyl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171240921
2-[(1R)-1-amino-3,3-difluoropropyl]-4-chloroaniline
CID 171313952

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-chloroaniline;hydrochloride?
The IUPAC name of 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-chloroaniline;hydrochloride (CID 171311959) is 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-chloroaniline;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-chloroaniline;hydrochloride?
The canonical SMILES for 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-chloroaniline;hydrochloride is Cl.Nc1ccc(Cl)cc1[C@H](N)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-chloroaniline;hydrochloride?
The InChIKey is UJKSNYRKZZEURV-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H8ClF5N2.ClH/c10-4-1-2-6(16)5(3-4)7(17)8(11,12)9(13,14)15;/h1-3,7H,16-17H2;1H/t7-;/m0./s1.
What are the key properties of 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-chloroaniline;hydrochloride?
2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-chloroaniline;hydrochloride has a molecular weight of 311.08 g/mol, XLogP of 3.54, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-chloroaniline;hydrochloride is sourced from PubChem (CID 171311959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).