1-[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methoxycyclohexyl]-N-iodomethanamine

C12H18F6INO — CID 162551967

IUPAC1-[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methoxycyclohexyl]-N-iodomethanamine
SMILESCOC1CCC(C(C)(C(F)(F)F)C(F)(F)F)CC1CNI
InChIInChI=1S/C12H18F6INO/c1-10(11(13,14)15,12(16,17)18)8-3-4-9(21-2)7(5-8)6-20-19/h7-9,20H,3-6H2,1-2H3
InChIKeyICSUZSOLZVMEBU-UHFFFAOYSA-N
MW433.17 g/mol
LogP4.49
Rot. Bonds4

About 1-[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methoxycyclohexyl]-N-iodomethanamine

1-[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methoxycyclohexyl]-N-iodomethanamine (PubChem CID 162551967) has the molecular formula C12H18F6INO and a molecular weight of 433.17 g/mol. Its IUPAC name is 1-[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methoxycyclohexyl]-N-iodomethanamine.

Molecular Properties

Compound Name1-[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methoxycyclohexyl]-N-iodomethanamine
PubChem CID162551967
Molecular FormulaC12H18F6INO
Molecular Weight433.17 g/mol
Exact Mass433.03
IUPAC Name1-[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methoxycyclohexyl]-N-iodomethanamine
SMILESCOC1CCC(C(C)(C(F)(F)F)C(F)(F)F)CC1CNI
InChIInChI=1S/C12H18F6INO/c1-10(11(13,14)15,12(16,17)18)8-3-4-9(21-2)7(5-8)6-20-19/h7-9,20H,3-6H2,1-2H3
InChIKeyICSUZSOLZVMEBU-UHFFFAOYSA-N
XLogP4.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.17
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]oxycyclohexane
CID 122695112
1-[(2R)-2-methoxycyclohexyl]-N-methylmethanamine
CID 142251014
cis-(1R,2S)-1-methoxy-2-[(2-methylpropan-2-yl)oxymethyl]cyclobutane
CID 171453991
[5-[2-(3-methoxy-4-methylcyclohexyl)propan-2-yl]-2-methylcyclohexyl]methanol
CID 153437712
1-ethyl-3-methoxy-2-(trifluoromethyl)cyclopentane
CID 173379726
[(1R,2R)-2-methoxycyclobutyl]methanethiol
CID 155820893
4-methoxy-3-propylcyclohexan-1-ol
CID 142147619
1-(2,2-dimethylpropyl)-2-methoxycyclohexane
CID 158846748
1-methoxy-4-[2-(4-methoxy-3-nitrosocyclohexyl)propan-2-yl]-2-nitrosocyclohexane
CID 54378134
(1S,2R,5R)-2-(2-methoxyethoxy)-5-(trifluoromethyl)cyclohexan-1-amine
CID 28819191
(2-methoxycyclopentyl)methanamine
CID 43428752
N-[(2-methoxycyclopentyl)methyl]propan-2-amine
CID 170206706

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methoxycyclohexyl]-N-iodomethanamine?
The IUPAC name of 1-[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methoxycyclohexyl]-N-iodomethanamine (CID 162551967) is 1-[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methoxycyclohexyl]-N-iodomethanamine.
What is the SMILES notation for 1-[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methoxycyclohexyl]-N-iodomethanamine?
The canonical SMILES for 1-[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methoxycyclohexyl]-N-iodomethanamine is COC1CCC(C(C)(C(F)(F)F)C(F)(F)F)CC1CNI.
What is the InChIKey of 1-[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methoxycyclohexyl]-N-iodomethanamine?
The InChIKey is ICSUZSOLZVMEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F6INO/c1-10(11(13,14)15,12(16,17)18)8-3-4-9(21-2)7(5-8)6-20-19/h7-9,20H,3-6H2,1-2H3.
What are the key properties of 1-[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methoxycyclohexyl]-N-iodomethanamine?
1-[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methoxycyclohexyl]-N-iodomethanamine has a molecular weight of 433.17 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methoxycyclohexyl]-N-iodomethanamine is sourced from PubChem (CID 162551967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).