1-(2,3,4,5,6-pentafluorophenyl)butan-2-amine;hydrochloride

C10H11ClF5N — CID 170888418

IUPAC1-(2,3,4,5,6-pentafluorophenyl)butan-2-amine;hydrochloride
SMILESCCC(N)Cc1c(F)c(F)c(F)c(F)c1F.Cl
InChIInChI=1S/C10H10F5N.ClH/c1-2-4(16)3-5-6(11)8(13)10(15)9(14)7(5)12;/h4H,2-3,16H2,1H3;1H
InChIKeyRNGXWWCQVAYVPE-UHFFFAOYSA-N
MW275.65 g/mol
LogP3.08
Rot. Bonds3

About 1-(2,3,4,5,6-pentafluorophenyl)butan-2-amine;hydrochloride

1-(2,3,4,5,6-pentafluorophenyl)butan-2-amine;hydrochloride (PubChem CID 170888418) has the molecular formula C10H11ClF5N and a molecular weight of 275.65 g/mol. Its IUPAC name is 1-(2,3,4,5,6-pentafluorophenyl)butan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-(2,3,4,5,6-pentafluorophenyl)butan-2-amine;hydrochloride
PubChem CID170888418
Molecular FormulaC10H11ClF5N
Molecular Weight275.65 g/mol
Exact Mass275.05
IUPAC Name1-(2,3,4,5,6-pentafluorophenyl)butan-2-amine;hydrochloride
SMILESCCC(N)Cc1c(F)c(F)c(F)c(F)c1F.Cl
InChIInChI=1S/C10H10F5N.ClH/c1-2-4(16)3-5-6(11)8(13)10(15)9(14)7(5)12;/h4H,2-3,16H2,1H3;1H
InChIKeyRNGXWWCQVAYVPE-UHFFFAOYSA-N
XLogP3.08
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.65
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(2,3,4,5,6-pentafluorophenyl)propan-1-ol
CID 131370592
1-(2,6-difluoro-3-methoxyphenyl)butan-2-amine;hydrochloride
CID 170889477
1-(2,3-difluoro-6-methoxyphenyl)butan-2-amine;hydrochloride
CID 170889458
1-(4-chloro-2,6-difluorophenyl)butan-2-amine
CID 130848043
1-(2-fluoro-6-methoxyphenyl)butan-2-amine;hydrochloride
CID 170889150
1-(2,4-difluoro-3-methylphenyl)butan-2-amine
CID 55254777
methyl (2S)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoate
CID 101254034
1-[5-(2-aminobutyl)thiophen-2-yl]butan-2-amine;hydrochloride
CID 170888988
(2R)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid
CID 6992999
ethyl 2-bromo-3-(2,3,4,5,6-pentafluorophenyl)propanoate
CID 83197488
pentan-3-amine;hydroiodide
CID 173436389
1-(5-bromo-1,3-benzodioxol-4-yl)butan-2-amine;hydrochloride
CID 170889163

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5,6-pentafluorophenyl)butan-2-amine;hydrochloride?
The IUPAC name of 1-(2,3,4,5,6-pentafluorophenyl)butan-2-amine;hydrochloride (CID 170888418) is 1-(2,3,4,5,6-pentafluorophenyl)butan-2-amine;hydrochloride.
What is the SMILES notation for 1-(2,3,4,5,6-pentafluorophenyl)butan-2-amine;hydrochloride?
The canonical SMILES for 1-(2,3,4,5,6-pentafluorophenyl)butan-2-amine;hydrochloride is CCC(N)Cc1c(F)c(F)c(F)c(F)c1F.Cl.
What is the InChIKey of 1-(2,3,4,5,6-pentafluorophenyl)butan-2-amine;hydrochloride?
The InChIKey is RNGXWWCQVAYVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F5N.ClH/c1-2-4(16)3-5-6(11)8(13)10(15)9(14)7(5)12;/h4H,2-3,16H2,1H3;1H.
What are the key properties of 1-(2,3,4,5,6-pentafluorophenyl)butan-2-amine;hydrochloride?
1-(2,3,4,5,6-pentafluorophenyl)butan-2-amine;hydrochloride has a molecular weight of 275.65 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5,6-pentafluorophenyl)butan-2-amine;hydrochloride is sourced from PubChem (CID 170888418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).