(2S)-2-iodo-2-methyl-N-(2,2,2-trifluoroethyl)hexan-1-amine

C9H17F3IN — CID 131982830

IUPAC(2S)-2-iodo-2-methyl-N-(2,2,2-trifluoroethyl)hexan-1-amine
SMILESCCCC[C@](C)(I)CNCC(F)(F)F
InChIInChI=1S/C9H17F3IN/c1-3-4-5-8(2,13)6-14-7-9(10,11)12/h14H,3-7H2,1-2H3/t8-/m0/s1
InChIKeyNJOVOJKSHBXHKQ-QMMMGPOBSA-N
MW323.14 g/mol
LogP3.52
Rot. Bonds6

About (2S)-2-iodo-2-methyl-N-(2,2,2-trifluoroethyl)hexan-1-amine

(2S)-2-iodo-2-methyl-N-(2,2,2-trifluoroethyl)hexan-1-amine (PubChem CID 131982830) has the molecular formula C9H17F3IN and a molecular weight of 323.14 g/mol. Its IUPAC name is (2S)-2-iodo-2-methyl-N-(2,2,2-trifluoroethyl)hexan-1-amine.

Molecular Properties

Compound Name(2S)-2-iodo-2-methyl-N-(2,2,2-trifluoroethyl)hexan-1-amine
PubChem CID131982830
Molecular FormulaC9H17F3IN
Molecular Weight323.14 g/mol
Exact Mass323.04
IUPAC Name(2S)-2-iodo-2-methyl-N-(2,2,2-trifluoroethyl)hexan-1-amine
SMILESCCCC[C@](C)(I)CNCC(F)(F)F
InChIInChI=1S/C9H17F3IN/c1-3-4-5-8(2,13)6-14-7-9(10,11)12/h14H,3-7H2,1-2H3/t8-/m0/s1
InChIKeyNJOVOJKSHBXHKQ-QMMMGPOBSA-N
XLogP3.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.14
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylhexan-2-yl)-2-(2,2,2-trifluoroethyl)hydrazine
CID 130292611
N-ethyl-2,2,2-trifluoroethanamine
CID 12769779
iron(3+);1,1,1-trifluoropentane
CID 161198772
2-methyl-1-N-(2,2,2-trifluoroethyl)propane-1,2-diamine
CID 61264894
N',N'-dibutyl-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 55085121
1,1,2,2,3,3,4,4,5,5,6-undecafluoro-6-(2-iodo-2-methylhexyl)cyclohexane
CID 151295872
ethane;2-fluoro-2-methylhexane
CID 142890341
1,2-diiodo-2-methylheptane
CID 54368086
N-[2-(2-butoxyethoxy)ethyl]-2,2,2-trifluoroethanamine
CID 62598152
5,5-difluorononane
CID 21410163
2-methyl-N-(2,2,2-trifluoroethyl)decan-1-amine
CID 114899272
1,1-difluoro-1-iodo-2-methylpropane;1,1-difluoro-1-iodopentane
CID 175436112

Frequently Asked Questions

What is the IUPAC name of (2S)-2-iodo-2-methyl-N-(2,2,2-trifluoroethyl)hexan-1-amine?
The IUPAC name of (2S)-2-iodo-2-methyl-N-(2,2,2-trifluoroethyl)hexan-1-amine (CID 131982830) is (2S)-2-iodo-2-methyl-N-(2,2,2-trifluoroethyl)hexan-1-amine.
What is the SMILES notation for (2S)-2-iodo-2-methyl-N-(2,2,2-trifluoroethyl)hexan-1-amine?
The canonical SMILES for (2S)-2-iodo-2-methyl-N-(2,2,2-trifluoroethyl)hexan-1-amine is CCCC[C@](C)(I)CNCC(F)(F)F.
What is the InChIKey of (2S)-2-iodo-2-methyl-N-(2,2,2-trifluoroethyl)hexan-1-amine?
The InChIKey is NJOVOJKSHBXHKQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H17F3IN/c1-3-4-5-8(2,13)6-14-7-9(10,11)12/h14H,3-7H2,1-2H3/t8-/m0/s1.
What are the key properties of (2S)-2-iodo-2-methyl-N-(2,2,2-trifluoroethyl)hexan-1-amine?
(2S)-2-iodo-2-methyl-N-(2,2,2-trifluoroethyl)hexan-1-amine has a molecular weight of 323.14 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-iodo-2-methyl-N-(2,2,2-trifluoroethyl)hexan-1-amine is sourced from PubChem (CID 131982830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).