N-butyl-5,5-difluoro-6-methoxy-4,7-dimethyloctan-1-amine

C15H31F2NO — CID 146228722

IUPACN-butyl-5,5-difluoro-6-methoxy-4,7-dimethyloctan-1-amine
SMILESCCCCNCCCC(C)C(F)(F)C(OC)C(C)C
InChIInChI=1S/C15H31F2NO/c1-6-7-10-18-11-8-9-13(4)15(16,17)14(19-5)12(2)3/h12-14,18H,6-11H2,1-5H3
InChIKeyVLMVFWMFCSZUHD-UHFFFAOYSA-N
MW279.41 g/mol
LogP4.10
Rot. Bonds11

About N-butyl-5,5-difluoro-6-methoxy-4,7-dimethyloctan-1-amine

N-butyl-5,5-difluoro-6-methoxy-4,7-dimethyloctan-1-amine (PubChem CID 146228722) has the molecular formula C15H31F2NO and a molecular weight of 279.41 g/mol. Its IUPAC name is N-butyl-5,5-difluoro-6-methoxy-4,7-dimethyloctan-1-amine.

Molecular Properties

Compound NameN-butyl-5,5-difluoro-6-methoxy-4,7-dimethyloctan-1-amine
PubChem CID146228722
Molecular FormulaC15H31F2NO
Molecular Weight279.41 g/mol
Exact Mass279.24
IUPAC NameN-butyl-5,5-difluoro-6-methoxy-4,7-dimethyloctan-1-amine
SMILESCCCCNCCCC(C)C(F)(F)C(OC)C(C)C
InChIInChI=1S/C15H31F2NO/c1-6-7-10-18-11-8-9-13(4)15(16,17)14(19-5)12(2)3/h12-14,18H,6-11H2,1-5H3
InChIKeyVLMVFWMFCSZUHD-UHFFFAOYSA-N
XLogP4.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 54.10
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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Related Compounds

3-(3-methylnonan-3-yloxy)-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 129276996
N-(2,2-difluoro-4-methylpentyl)-5,5-difluoro-6-methoxy-3-methylhexan-1-amine
CID 132011838
4-[5-(2,2,2-Trifluoroethoxy)pentyl]piperidine
CID 142825207
N-ethyl-2-propyl-5-(2,2,2-trifluoroethoxy)pentan-1-amine
CID 55083057
2-ethyl-N-propyl-5-(2,2,2-trifluoroethoxy)pentan-1-amine
CID 55083441
N,4-dimethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]pentan-1-amine
CID 55084087
N-ethyl-4-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]pentan-1-amine
CID 55084137
2-ethyl-N-(2-methylpropyl)-5-(2,2,2-trifluoroethoxy)pentan-1-amine
CID 62514154
N-(2-methylpropyl)-2-propyl-5-(2,2,2-trifluoroethoxy)pentan-1-amine
CID 62528148
4-methyl-N-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pentan-1-amine
CID 62528515
N-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pentan-1-amine
CID 62528519
N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pentan-1-amine
CID 62528523

Frequently Asked Questions

What is the IUPAC name of N-butyl-5,5-difluoro-6-methoxy-4,7-dimethyloctan-1-amine?
The IUPAC name of N-butyl-5,5-difluoro-6-methoxy-4,7-dimethyloctan-1-amine (CID 146228722) is N-butyl-5,5-difluoro-6-methoxy-4,7-dimethyloctan-1-amine.
What is the SMILES notation for N-butyl-5,5-difluoro-6-methoxy-4,7-dimethyloctan-1-amine?
The canonical SMILES for N-butyl-5,5-difluoro-6-methoxy-4,7-dimethyloctan-1-amine is CCCCNCCCC(C)C(F)(F)C(OC)C(C)C.
What is the InChIKey of N-butyl-5,5-difluoro-6-methoxy-4,7-dimethyloctan-1-amine?
The InChIKey is VLMVFWMFCSZUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31F2NO/c1-6-7-10-18-11-8-9-13(4)15(16,17)14(19-5)12(2)3/h12-14,18H,6-11H2,1-5H3.
What are the key properties of N-butyl-5,5-difluoro-6-methoxy-4,7-dimethyloctan-1-amine?
N-butyl-5,5-difluoro-6-methoxy-4,7-dimethyloctan-1-amine has a molecular weight of 279.41 g/mol, XLogP of 4.10, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5,5-difluoro-6-methoxy-4,7-dimethyloctan-1-amine is sourced from PubChem (CID 146228722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).