(1R)-1-(2,3,6-trifluorophenyl)hexan-1-amine;hydrochloride

C12H17ClF3N — CID 171205100

IUPAC(1R)-1-(2,3,6-trifluorophenyl)hexan-1-amine;hydrochloride
SMILESCCCCC[C@@H](N)c1c(F)ccc(F)c1F.Cl
InChIInChI=1S/C12H16F3N.ClH/c1-2-3-4-5-10(16)11-8(13)6-7-9(14)12(11)15;/h6-7,10H,2-5,16H2,1H3;1H/t10-;/m1./s1
InChIKeyIIUDORLOFSUXMV-HNCPQSOCSA-N
MW267.72 g/mol
LogP4.11
Rot. Bonds5

About (1R)-1-(2,3,6-trifluorophenyl)hexan-1-amine;hydrochloride

(1R)-1-(2,3,6-trifluorophenyl)hexan-1-amine;hydrochloride (PubChem CID 171205100) has the molecular formula C12H17ClF3N and a molecular weight of 267.72 g/mol. Its IUPAC name is (1R)-1-(2,3,6-trifluorophenyl)hexan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(2,3,6-trifluorophenyl)hexan-1-amine;hydrochloride
PubChem CID171205100
Molecular FormulaC12H17ClF3N
Molecular Weight267.72 g/mol
Exact Mass267.10
IUPAC Name(1R)-1-(2,3,6-trifluorophenyl)hexan-1-amine;hydrochloride
SMILESCCCCC[C@@H](N)c1c(F)ccc(F)c1F.Cl
InChIInChI=1S/C12H16F3N.ClH/c1-2-3-4-5-10(16)11-8(13)6-7-9(14)12(11)15;/h6-7,10H,2-5,16H2,1H3;1H/t10-;/m1./s1
InChIKeyIIUDORLOFSUXMV-HNCPQSOCSA-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'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(2,6-difluoro-3-methylphenyl)hexan-1-amine;hydrochloride
CID 171229559
1-(2,6-difluoro-3-methylphenyl)hexan-1-amine
CID 115837632
(1R)-1-(2,3,6-trifluorophenyl)pentane-1,5-diamine
CID 171205092
1-(3-bromo-2,6-difluorophenyl)pentan-1-amine
CID 103947002
(1S)-1-(2,4,6-trifluorophenyl)hexan-1-amine;hydrochloride
CID 171224460
(1S)-1-(2,6-difluoro-3-methylphenyl)pentane-1,5-diamine;hydrochloride
CID 171229550
1-(3,4-difluorophenyl)hexan-1-amine;hydrochloride
CID 86262840
(1R)-1-(2,3,4-trifluorophenyl)pentan-1-amine;hydrochloride
CID 171205782
1-(2,3,4,5,6-pentafluorophenyl)heptan-1-amine
CID 115833229
(1R)-1-(3,4,5-trifluorophenyl)hexan-1-amine;hydrochloride
CID 171205823
(1R)-1-(2,6-difluoro-4-methoxyphenyl)hexan-1-amine;hydrochloride
CID 171215785
(1R)-1-(4-chloro-2,6-difluorophenyl)pentan-1-amine;hydrochloride
CID 171210929

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2,3,6-trifluorophenyl)hexan-1-amine;hydrochloride?
The IUPAC name of (1R)-1-(2,3,6-trifluorophenyl)hexan-1-amine;hydrochloride (CID 171205100) is (1R)-1-(2,3,6-trifluorophenyl)hexan-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-(2,3,6-trifluorophenyl)hexan-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-(2,3,6-trifluorophenyl)hexan-1-amine;hydrochloride is CCCCC[C@@H](N)c1c(F)ccc(F)c1F.Cl.
What is the InChIKey of (1R)-1-(2,3,6-trifluorophenyl)hexan-1-amine;hydrochloride?
The InChIKey is IIUDORLOFSUXMV-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H16F3N.ClH/c1-2-3-4-5-10(16)11-8(13)6-7-9(14)12(11)15;/h6-7,10H,2-5,16H2,1H3;1H/t10-;/m1./s1.
What are the key properties of (1R)-1-(2,3,6-trifluorophenyl)hexan-1-amine;hydrochloride?
(1R)-1-(2,3,6-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 (1R)-1-(2,3,6-trifluorophenyl)hexan-1-amine;hydrochloride is sourced from PubChem (CID 171205100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).