1-(2,3,4,5,6-pentafluorophenyl)heptan-1-amine

C13H16F5N — CID 115833229

IUPAC1-(2,3,4,5,6-pentafluorophenyl)heptan-1-amine
SMILESCCCCCCC(N)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H16F5N/c1-2-3-4-5-6-7(19)8-9(14)11(16)13(18)12(17)10(8)15/h7H,2-6,19H2,1H3
InChIKeyHEHDYFVMADCYMJ-UHFFFAOYSA-N
MW281.27 g/mol
LogP4.35
Rot. Bonds6

About 1-(2,3,4,5,6-pentafluorophenyl)heptan-1-amine

1-(2,3,4,5,6-pentafluorophenyl)heptan-1-amine (PubChem CID 115833229) has the molecular formula C13H16F5N and a molecular weight of 281.27 g/mol. Its IUPAC name is 1-(2,3,4,5,6-pentafluorophenyl)heptan-1-amine.

Molecular Properties

Compound Name1-(2,3,4,5,6-pentafluorophenyl)heptan-1-amine
PubChem CID115833229
Molecular FormulaC13H16F5N
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Name1-(2,3,4,5,6-pentafluorophenyl)heptan-1-amine
SMILESCCCCCCC(N)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H16F5N/c1-2-3-4-5-6-7(19)8-9(14)11(16)13(18)12(17)10(8)15/h7H,2-6,19H2,1H3
InChIKeyHEHDYFVMADCYMJ-UHFFFAOYSA-N
XLogP4.35
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 54.35
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'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(2,3,4,5,6-pentafluorophenyl)heptan-1-ol
CID 115783388
(1R)-1-(2,3,6-trifluorophenyl)hexan-1-amine;hydrochloride
CID 171205100
(1S)-1-(2,4,6-trifluorophenyl)hexan-1-amine;hydrochloride
CID 171224460
1-(3,4,5-trifluorophenyl)nonan-1-amine
CID 63417456
1-(2,6-difluoro-3-methylphenyl)hexan-1-amine
CID 115837632
(1S)-1-(2,6-difluoro-3-methylphenyl)hexan-1-amine;hydrochloride
CID 171229559
1-(2,3,5,6-tetramethylphenyl)nonan-1-amine
CID 65448374
1-(2,4,6-trimethylphenyl)heptan-1-amine
CID 114752275
1-(2,6-difluoro-4-methoxyphenyl)hexan-1-amine
CID 54880583
2-methylheptane;1,2,3,4,5,6,7,8-octafluoronaphthalene
CID 174662628
(1R)-1-(2,6-difluoro-4-methoxyphenyl)hexan-1-amine;hydrochloride
CID 171215785
(1R)-1-(3,4,5-trifluorophenyl)hexan-1-amine;hydrochloride
CID 171205823

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5,6-pentafluorophenyl)heptan-1-amine?
The IUPAC name of 1-(2,3,4,5,6-pentafluorophenyl)heptan-1-amine (CID 115833229) is 1-(2,3,4,5,6-pentafluorophenyl)heptan-1-amine.
What is the SMILES notation for 1-(2,3,4,5,6-pentafluorophenyl)heptan-1-amine?
The canonical SMILES for 1-(2,3,4,5,6-pentafluorophenyl)heptan-1-amine is CCCCCCC(N)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-(2,3,4,5,6-pentafluorophenyl)heptan-1-amine?
The InChIKey is HEHDYFVMADCYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F5N/c1-2-3-4-5-6-7(19)8-9(14)11(16)13(18)12(17)10(8)15/h7H,2-6,19H2,1H3.
What are the key properties of 1-(2,3,4,5,6-pentafluorophenyl)heptan-1-amine?
1-(2,3,4,5,6-pentafluorophenyl)heptan-1-amine has a molecular weight of 281.27 g/mol, XLogP of 4.35, 6 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)heptan-1-amine is sourced from PubChem (CID 115833229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).