4-amino-1-methylcyclohexan-1-ol;tert-butyl N-(4-hydroxy-4-methylcyclohexyl)carbamate;methane;2,2,2-trifluoroacetaldehyde

C22H43F3N2O5 — CID 157077703

IUPAC4-amino-1-methylcyclohexan-1-ol;tert-butyl N-(4-hydroxy-4-methylcyclohexyl)carbamate;methane;2,2,2-trifluoroacetaldehyde
SMILESC.CC1(O)CCC(N)CC1.CC1(O)CCC(NC(=O)OC(C)(C)C)CC1.O=CC(F)(F)F
InChIInChI=1S/C12H23NO3.C7H15NO.C2HF3O.CH4/c1-11(2,3)16-10(14)13-9-5-7-12(4,15)8-6-9;1-7(9)4-2-6(8)3-5-7;3-2(4,5)1-6;/h9,15H,5-8H2,1-4H3,(H,13,14);6,9H,2-5,8H2,1H3;1H;1H4
InChIKeyADDZIFAAYOUQFU-UHFFFAOYSA-N
MW472.59 g/mol
LogP4.23
Rot. Bonds1

About 4-amino-1-methylcyclohexan-1-ol;tert-butyl N-(4-hydroxy-4-methylcyclohexyl)carbamate;methane;2,2,2-trifluoroacetaldehyde

4-amino-1-methylcyclohexan-1-ol;tert-butyl N-(4-hydroxy-4-methylcyclohexyl)carbamate;methane;2,2,2-trifluoroacetaldehyde (PubChem CID 157077703) has the molecular formula C22H43F3N2O5 and a molecular weight of 472.59 g/mol. Its IUPAC name is 4-amino-1-methylcyclohexan-1-ol;tert-butyl N-(4-hydroxy-4-methylcyclohexyl)carbamate;methane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name4-amino-1-methylcyclohexan-1-ol;tert-butyl N-(4-hydroxy-4-methylcyclohexyl)carbamate;methane;2,2,2-trifluoroacetaldehyde
PubChem CID157077703
Molecular FormulaC22H43F3N2O5
Molecular Weight472.59 g/mol
Exact Mass472.31
IUPAC Name4-amino-1-methylcyclohexan-1-ol;tert-butyl N-(4-hydroxy-4-methylcyclohexyl)carbamate;methane;2,2,2-trifluoroacetaldehyde
SMILESC.CC1(O)CCC(N)CC1.CC1(O)CCC(NC(=O)OC(C)(C)C)CC1.O=CC(F)(F)F
InChIInChI=1S/C12H23NO3.C7H15NO.C2HF3O.CH4/c1-11(2,3)16-10(14)13-9-5-7-12(4,15)8-6-9;1-7(9)4-2-6(8)3-5-7;3-2(4,5)1-6;/h9,15H,5-8H2,1-4H3,(H,13,14);6,9H,2-5,8H2,1H3;1H;1H4
InChIKeyADDZIFAAYOUQFU-UHFFFAOYSA-N
XLogP4.23
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(4-amino-1-hydroxycyclohexyl)-4-hydroxycyclohexyl]carbamate
CID 174975403
tert-butyl N-(4-aminocyclohexyl)carbamate;dihydrochloride
CID 140801985
tert-butyl N-(2-aminospiro[3.5]nonan-7-yl)carbamate;hydrochloride
CID 155895653
tert-butyl N-(4-aminocyclooctyl)carbamate
CID 147656644
tert-butyl N-[4-[(3,3-dimethylcyclopentyl)amino]cyclohexyl]carbamate
CID 103949188
tert-butyl N-[4-hydroxy-4-(iodomethyl)cyclohexyl]carbamate
CID 134289716
tert-butyl N-[(1S,4R)-2-formyl-4-hydroxy-4-methylcyclohexyl]carbamate
CID 170212604
tert-butyl N-[(1R)-3,3-difluorocyclopentyl]carbamate
CID 58484972
tert-butyl N-[(4-hydroxy-4-methylcyclohexyl)methyl]carbamate
CID 86647903
2-[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid
CID 86722962
(4-aminocyclohexyl)methanol;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;hydrochloride
CID 159376194
tert-butyl N-(4-amino-4-prop-2-enylcyclohexyl)carbamate
CID 172506424

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-methylcyclohexan-1-ol;tert-butyl N-(4-hydroxy-4-methylcyclohexyl)carbamate;methane;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 4-amino-1-methylcyclohexan-1-ol;tert-butyl N-(4-hydroxy-4-methylcyclohexyl)carbamate;methane;2,2,2-trifluoroacetaldehyde (CID 157077703) is 4-amino-1-methylcyclohexan-1-ol;tert-butyl N-(4-hydroxy-4-methylcyclohexyl)carbamate;methane;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 4-amino-1-methylcyclohexan-1-ol;tert-butyl N-(4-hydroxy-4-methylcyclohexyl)carbamate;methane;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 4-amino-1-methylcyclohexan-1-ol;tert-butyl N-(4-hydroxy-4-methylcyclohexyl)carbamate;methane;2,2,2-trifluoroacetaldehyde is C.CC1(O)CCC(N)CC1.CC1(O)CCC(NC(=O)OC(C)(C)C)CC1.O=CC(F)(F)F.
What is the InChIKey of 4-amino-1-methylcyclohexan-1-ol;tert-butyl N-(4-hydroxy-4-methylcyclohexyl)carbamate;methane;2,2,2-trifluoroacetaldehyde?
The InChIKey is ADDZIFAAYOUQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3.C7H15NO.C2HF3O.CH4/c1-11(2,3)16-10(14)13-9-5-7-12(4,15)8-6-9;1-7(9)4-2-6(8)3-5-7;3-2(4,5)1-6;/h9,15H,5-8H2,1-4H3,(H,13,14);6,9H,2-5,8H2,1H3;1H;1H4.
What are the key properties of 4-amino-1-methylcyclohexan-1-ol;tert-butyl N-(4-hydroxy-4-methylcyclohexyl)carbamate;methane;2,2,2-trifluoroacetaldehyde?
4-amino-1-methylcyclohexan-1-ol;tert-butyl N-(4-hydroxy-4-methylcyclohexyl)carbamate;methane;2,2,2-trifluoroacetaldehyde has a molecular weight of 472.59 g/mol, XLogP of 4.23, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-methylcyclohexan-1-ol;tert-butyl N-(4-hydroxy-4-methylcyclohexyl)carbamate;methane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 157077703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).