(1S)-1-(2,4,6-trifluorophenyl)hexan-1-amine;hydrochloride

C12H17ClF3N — CID 171224460

IUPAC(1S)-1-(2,4,6-trifluorophenyl)hexan-1-amine;hydrochloride
SMILESCCCCC[C@H](N)c1c(F)cc(F)cc1F.Cl
InChIInChI=1S/C12H16F3N.ClH/c1-2-3-4-5-11(16)12-9(14)6-8(13)7-10(12)15;/h6-7,11H,2-5,16H2,1H3;1H/t11-;/m0./s1
InChIKeyHHOFMZPGOMRRET-MERQFXBCSA-N
MW267.72 g/mol
LogP4.11
Rot. Bonds5

About (1S)-1-(2,4,6-trifluorophenyl)hexan-1-amine;hydrochloride

(1S)-1-(2,4,6-trifluorophenyl)hexan-1-amine;hydrochloride (PubChem CID 171224460) has the molecular formula C12H17ClF3N and a molecular weight of 267.72 g/mol. Its IUPAC name is (1S)-1-(2,4,6-trifluorophenyl)hexan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(2,4,6-trifluorophenyl)hexan-1-amine;hydrochloride
PubChem CID171224460
Molecular FormulaC12H17ClF3N
Molecular Weight267.72 g/mol
Exact Mass267.10
IUPAC Name(1S)-1-(2,4,6-trifluorophenyl)hexan-1-amine;hydrochloride
SMILESCCCCC[C@H](N)c1c(F)cc(F)cc1F.Cl
InChIInChI=1S/C12H16F3N.ClH/c1-2-3-4-5-11(16)12-9(14)6-8(13)7-10(12)15;/h6-7,11H,2-5,16H2,1H3;1H/t11-;/m0./s1
InChIKeyHHOFMZPGOMRRET-MERQFXBCSA-N
XLogP4.11
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(2,6-difluoro-4-methoxyphenyl)hexan-1-amine;hydrochloride
CID 171215785
1-(2,6-difluoro-4-methoxyphenyl)hexan-1-amine
CID 54880583
(1R)-1-(2,4,6-trifluorophenyl)propan-1-amine;hydrochloride
CID 171204882
(1R)-1-(2,4,6-trifluorophenyl)butane-1,4-diamine
CID 171204878
(1R)-1-(4-chloro-2,6-difluorophenyl)pentan-1-amine;hydrochloride
CID 171210929
(1R)-1-(2,3,6-trifluorophenyl)hexan-1-amine;hydrochloride
CID 171205100
1-(3,5-difluorophenyl)hexan-1-amine
CID 62605213
(1S)-1-(2,6-difluoro-3-methylphenyl)hexan-1-amine;hydrochloride
CID 171229559
1-(2,3,4,5,6-pentafluorophenyl)heptan-1-amine
CID 115833229
(1R)-1-(3,4,5-trifluorophenyl)hexan-1-amine;hydrochloride
CID 171205823
1-(2,6-difluoro-3-methylphenyl)hexan-1-amine
CID 115837632
(2S)-2-amino-2-(2,4,6-trifluorophenyl)ethanol;hydrochloride
CID 171204906

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,4,6-trifluorophenyl)hexan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(2,4,6-trifluorophenyl)hexan-1-amine;hydrochloride (CID 171224460) is (1S)-1-(2,4,6-trifluorophenyl)hexan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(2,4,6-trifluorophenyl)hexan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(2,4,6-trifluorophenyl)hexan-1-amine;hydrochloride is CCCCC[C@H](N)c1c(F)cc(F)cc1F.Cl.
What is the InChIKey of (1S)-1-(2,4,6-trifluorophenyl)hexan-1-amine;hydrochloride?
The InChIKey is HHOFMZPGOMRRET-MERQFXBCSA-N. The full InChI is InChI=1S/C12H16F3N.ClH/c1-2-3-4-5-11(16)12-9(14)6-8(13)7-10(12)15;/h6-7,11H,2-5,16H2,1H3;1H/t11-;/m0./s1.
What are the key properties of (1S)-1-(2,4,6-trifluorophenyl)hexan-1-amine;hydrochloride?
(1S)-1-(2,4,6-trifluorophenyl)hexan-1-amine;hydrochloride has a molecular weight of 267.72 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,4,6-trifluorophenyl)hexan-1-amine;hydrochloride is sourced from PubChem (CID 171224460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).