N-methyl-4-propan-2-yl-2-(4,4,4-trifluorobutoxy)cyclohexan-1-amine

C14H26F3NO — CID 82790043

IUPACN-methyl-4-propan-2-yl-2-(4,4,4-trifluorobutoxy)cyclohexan-1-amine
SMILESCNC1CCC(C(C)C)CC1OCCCC(F)(F)F
InChIInChI=1S/C14H26F3NO/c1-10(2)11-5-6-12(18-3)13(9-11)19-8-4-7-14(15,16)17/h10-13,18H,4-9H2,1-3H3
InChIKeyNSYVAZLDJNVSFD-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.76
Rot. Bonds6

About N-methyl-4-propan-2-yl-2-(4,4,4-trifluorobutoxy)cyclohexan-1-amine

N-methyl-4-propan-2-yl-2-(4,4,4-trifluorobutoxy)cyclohexan-1-amine (PubChem CID 82790043) has the molecular formula C14H26F3NO and a molecular weight of 281.36 g/mol. Its IUPAC name is N-methyl-4-propan-2-yl-2-(4,4,4-trifluorobutoxy)cyclohexan-1-amine.

Molecular Properties

Compound NameN-methyl-4-propan-2-yl-2-(4,4,4-trifluorobutoxy)cyclohexan-1-amine
PubChem CID82790043
Molecular FormulaC14H26F3NO
Molecular Weight281.36 g/mol
Exact Mass281.20
IUPAC NameN-methyl-4-propan-2-yl-2-(4,4,4-trifluorobutoxy)cyclohexan-1-amine
SMILESCNC1CCC(C(C)C)CC1OCCCC(F)(F)F
InChIInChI=1S/C14H26F3NO/c1-10(2)11-5-6-12(18-3)13(9-11)19-8-4-7-14(15,16)17/h10-13,18H,4-9H2,1-3H3
InChIKeyNSYVAZLDJNVSFD-UHFFFAOYSA-N
XLogP3.76
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-propan-2-yl-2-(4,4,4-trifluorobutoxy)cyclohexan-1-amine?
The IUPAC name of N-methyl-4-propan-2-yl-2-(4,4,4-trifluorobutoxy)cyclohexan-1-amine (CID 82790043) is N-methyl-4-propan-2-yl-2-(4,4,4-trifluorobutoxy)cyclohexan-1-amine.
What is the SMILES notation for N-methyl-4-propan-2-yl-2-(4,4,4-trifluorobutoxy)cyclohexan-1-amine?
The canonical SMILES for N-methyl-4-propan-2-yl-2-(4,4,4-trifluorobutoxy)cyclohexan-1-amine is CNC1CCC(C(C)C)CC1OCCCC(F)(F)F.
What is the InChIKey of N-methyl-4-propan-2-yl-2-(4,4,4-trifluorobutoxy)cyclohexan-1-amine?
The InChIKey is NSYVAZLDJNVSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F3NO/c1-10(2)11-5-6-12(18-3)13(9-11)19-8-4-7-14(15,16)17/h10-13,18H,4-9H2,1-3H3.
What are the key properties of N-methyl-4-propan-2-yl-2-(4,4,4-trifluorobutoxy)cyclohexan-1-amine?
N-methyl-4-propan-2-yl-2-(4,4,4-trifluorobutoxy)cyclohexan-1-amine has a molecular weight of 281.36 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-propan-2-yl-2-(4,4,4-trifluorobutoxy)cyclohexan-1-amine is sourced from PubChem (CID 82790043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).