5-methyl-1-(2,3,4-trifluorophenyl)hexan-1-amine

C13H18F3N — CID 105028635

IUPAC5-methyl-1-(2,3,4-trifluorophenyl)hexan-1-amine
SMILESCC(C)CCCC(N)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H18F3N/c1-8(2)4-3-5-11(17)9-6-7-10(14)13(16)12(9)15/h6-8,11H,3-5,17H2,1-2H3
InChIKeyXSARLLPSLZROQY-UHFFFAOYSA-N
MW245.29 g/mol
LogP3.93
Rot. Bonds5

About 5-methyl-1-(2,3,4-trifluorophenyl)hexan-1-amine

5-methyl-1-(2,3,4-trifluorophenyl)hexan-1-amine (PubChem CID 105028635) has the molecular formula C13H18F3N and a molecular weight of 245.29 g/mol. Its IUPAC name is 5-methyl-1-(2,3,4-trifluorophenyl)hexan-1-amine.

Molecular Properties

Compound Name5-methyl-1-(2,3,4-trifluorophenyl)hexan-1-amine
PubChem CID105028635
Molecular FormulaC13H18F3N
Molecular Weight245.29 g/mol
Exact Mass245.14
IUPAC Name5-methyl-1-(2,3,4-trifluorophenyl)hexan-1-amine
SMILESCC(C)CCCC(N)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H18F3N/c1-8(2)4-3-5-11(17)9-6-7-10(14)13(16)12(9)15/h6-8,11H,3-5,17H2,1-2H3
InChIKeyXSARLLPSLZROQY-UHFFFAOYSA-N
XLogP3.93
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(2,3,4-trifluorophenyl)pentan-1-amine;hydrochloride
CID 171205782
5-methyl-1-(2,3,4-trifluorophenyl)hexan-1-ol
CID 115829925
1-(2,3,4-trifluorophenyl)hex-5-yn-1-amine
CID 105033744
(1S)-3-fluoro-1-(2,3,4-trifluorophenyl)propan-1-amine;hydrochloride
CID 171225366
N',N'-diethyl-1-(2,3,4-trifluorophenyl)propane-1,3-diamine
CID 79087025
(1R)-1-(2,3-difluoro-4-methylphenyl)propane-1,3-diamine
CID 131057437
(2R)-2-amino-2-(2,3,4-trifluorophenyl)ethanol;hydrochloride
CID 171225380
(1S)-1-(2,4-difluorophenyl)-4-methylpentan-1-amine
CID 28780270
4-(2,3,4-trifluorophenyl)pentan-2-amine
CID 64721181
2-(4-ethylphenyl)-1-(2,3,4-trifluorophenyl)ethanamine
CID 115803114
1-(2-fluoro-4-methylphenyl)-4-methylpentan-1-amine
CID 112631075
(1R)-1-(2,3-difluorophenyl)butane-1,4-diamine
CID 171204126

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(2,3,4-trifluorophenyl)hexan-1-amine?
The IUPAC name of 5-methyl-1-(2,3,4-trifluorophenyl)hexan-1-amine (CID 105028635) is 5-methyl-1-(2,3,4-trifluorophenyl)hexan-1-amine.
What is the SMILES notation for 5-methyl-1-(2,3,4-trifluorophenyl)hexan-1-amine?
The canonical SMILES for 5-methyl-1-(2,3,4-trifluorophenyl)hexan-1-amine is CC(C)CCCC(N)c1ccc(F)c(F)c1F.
What is the InChIKey of 5-methyl-1-(2,3,4-trifluorophenyl)hexan-1-amine?
The InChIKey is XSARLLPSLZROQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N/c1-8(2)4-3-5-11(17)9-6-7-10(14)13(16)12(9)15/h6-8,11H,3-5,17H2,1-2H3.
What are the key properties of 5-methyl-1-(2,3,4-trifluorophenyl)hexan-1-amine?
5-methyl-1-(2,3,4-trifluorophenyl)hexan-1-amine has a molecular weight of 245.29 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(2,3,4-trifluorophenyl)hexan-1-amine is sourced from PubChem (CID 105028635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).