1-(2,6-difluoro-3-methylphenyl)hexan-1-amine

C13H19F2N — CID 115837632

IUPAC1-(2,6-difluoro-3-methylphenyl)hexan-1-amine
SMILESCCCCCC(N)c1c(F)ccc(C)c1F
InChIInChI=1S/C13H19F2N/c1-3-4-5-6-11(16)12-10(14)8-7-9(2)13(12)15/h7-8,11H,3-6,16H2,1-2H3
InChIKeyTWISMWKLPYQSNN-UHFFFAOYSA-N
MW227.30 g/mol
LogP3.85
Rot. Bonds5

About 1-(2,6-difluoro-3-methylphenyl)hexan-1-amine

1-(2,6-difluoro-3-methylphenyl)hexan-1-amine (PubChem CID 115837632) has the molecular formula C13H19F2N and a molecular weight of 227.30 g/mol. Its IUPAC name is 1-(2,6-difluoro-3-methylphenyl)hexan-1-amine.

Molecular Properties

Compound Name1-(2,6-difluoro-3-methylphenyl)hexan-1-amine
PubChem CID115837632
Molecular FormulaC13H19F2N
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name1-(2,6-difluoro-3-methylphenyl)hexan-1-amine
SMILESCCCCCC(N)c1c(F)ccc(C)c1F
InChIInChI=1S/C13H19F2N/c1-3-4-5-6-11(16)12-10(14)8-7-9(2)13(12)15/h7-8,11H,3-6,16H2,1-2H3
InChIKeyTWISMWKLPYQSNN-UHFFFAOYSA-N
XLogP3.85
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 53.85
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

(1S)-1-(2,6-difluoro-3-methylphenyl)hexan-1-amine;hydrochloride
CID 171229559
(1R)-1-(2,3,6-trifluorophenyl)hexan-1-amine;hydrochloride
CID 171205100
(1S)-1-(2,6-difluoro-3-methylphenyl)pentane-1,5-diamine;hydrochloride
CID 171229550
1-(2,6-difluoro-3-methylphenyl)oct-7-en-1-amine
CID 107011543
1-(2,6-difluoro-3-methylphenyl)hexylhydrazine
CID 105294572
1-(3-bromo-2,6-difluorophenyl)pentan-1-amine
CID 103947002
(1R)-1-(6-chloro-2-fluoro-3-methylphenyl)pentan-1-amine;hydrochloride
CID 171209145
1-(2,6-difluoro-3-methylphenyl)ethane-1,2-diamine
CID 55272041
1-(2,6-difluoro-3-methylphenyl)-N-methylheptan-1-amine
CID 115833762
1-(4-fluoro-3-methylphenyl)octan-1-amine
CID 55186805
(1R)-1-(2,3,6-trifluorophenyl)pentane-1,5-diamine
CID 171205092
1-(2,3,4,5,6-pentafluorophenyl)heptan-1-amine
CID 115833229

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluoro-3-methylphenyl)hexan-1-amine?
The IUPAC name of 1-(2,6-difluoro-3-methylphenyl)hexan-1-amine (CID 115837632) is 1-(2,6-difluoro-3-methylphenyl)hexan-1-amine.
What is the SMILES notation for 1-(2,6-difluoro-3-methylphenyl)hexan-1-amine?
The canonical SMILES for 1-(2,6-difluoro-3-methylphenyl)hexan-1-amine is CCCCCC(N)c1c(F)ccc(C)c1F.
What is the InChIKey of 1-(2,6-difluoro-3-methylphenyl)hexan-1-amine?
The InChIKey is TWISMWKLPYQSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N/c1-3-4-5-6-11(16)12-10(14)8-7-9(2)13(12)15/h7-8,11H,3-6,16H2,1-2H3.
What are the key properties of 1-(2,6-difluoro-3-methylphenyl)hexan-1-amine?
1-(2,6-difluoro-3-methylphenyl)hexan-1-amine has a molecular weight of 227.30 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluoro-3-methylphenyl)hexan-1-amine is sourced from PubChem (CID 115837632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).