N-ethyl-4-methyl-7-(2,2,2-trifluoroethoxy)heptan-3-amine

C12H24F3NO — CID 55221988

IUPACN-ethyl-4-methyl-7-(2,2,2-trifluoroethoxy)heptan-3-amine
SMILESCCNC(CC)C(C)CCCOCC(F)(F)F
InChIInChI=1S/C12H24F3NO/c1-4-11(16-5-2)10(3)7-6-8-17-9-12(13,14)15/h10-11,16H,4-9H2,1-3H3
InChIKeyOPPQKVRAADVBBA-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.37
Rot. Bonds9

About N-ethyl-4-methyl-7-(2,2,2-trifluoroethoxy)heptan-3-amine

N-ethyl-4-methyl-7-(2,2,2-trifluoroethoxy)heptan-3-amine (PubChem CID 55221988) has the molecular formula C12H24F3NO and a molecular weight of 255.32 g/mol. Its IUPAC name is N-ethyl-4-methyl-7-(2,2,2-trifluoroethoxy)heptan-3-amine.

Molecular Properties

Compound NameN-ethyl-4-methyl-7-(2,2,2-trifluoroethoxy)heptan-3-amine
PubChem CID55221988
Molecular FormulaC12H24F3NO
Molecular Weight255.32 g/mol
Exact Mass255.18
IUPAC NameN-ethyl-4-methyl-7-(2,2,2-trifluoroethoxy)heptan-3-amine
SMILESCCNC(CC)C(C)CCCOCC(F)(F)F
InChIInChI=1S/C12H24F3NO/c1-4-11(16-5-2)10(3)7-6-8-17-9-12(13,14)15/h10-11,16H,4-9H2,1-3H3
InChIKeyOPPQKVRAADVBBA-UHFFFAOYSA-N
XLogP3.37
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.37
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

N-Cyclohexyl-4-[(2,2,2-trifluoroethoxy)methyl]cyclohexan-1-amine
CID 67483668
3,3-difluoro-5-(2-methylpropoxy)-N-propan-2-ylpentan-1-amine
CID 126619717
(3S)-4-methyl-N-(trifluoromethyl)oxepan-3-amine
CID 155030374
N-[2-(oxan-4-yl)ethyl]-4-[1-(trifluoromethyl)cyclopropyl]butan-2-amine
CID 167012441
3-(Difluoromethoxymethyl)-2-propan-2-ylpiperidine
CID 170771809
N-[[4-(trifluoromethoxy)cyclohexyl]methyl]propan-2-amine
CID 178674715
molecular hydrogen;N-[[4-(trifluoromethoxy)cyclohexyl]methyl]propan-2-amine
CID 178674722
N-(2-ethylbutyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
CID 43435233
N-(2-methylpentyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
CID 43748953
N-(3-methylpentan-2-yl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
CID 43748956
N-(5-methylhexan-2-yl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
CID 43748971
N-(5-methylheptan-3-yl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
CID 43748976

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-methyl-7-(2,2,2-trifluoroethoxy)heptan-3-amine?
The IUPAC name of N-ethyl-4-methyl-7-(2,2,2-trifluoroethoxy)heptan-3-amine (CID 55221988) is N-ethyl-4-methyl-7-(2,2,2-trifluoroethoxy)heptan-3-amine.
What is the SMILES notation for N-ethyl-4-methyl-7-(2,2,2-trifluoroethoxy)heptan-3-amine?
The canonical SMILES for N-ethyl-4-methyl-7-(2,2,2-trifluoroethoxy)heptan-3-amine is CCNC(CC)C(C)CCCOCC(F)(F)F.
What is the InChIKey of N-ethyl-4-methyl-7-(2,2,2-trifluoroethoxy)heptan-3-amine?
The InChIKey is OPPQKVRAADVBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F3NO/c1-4-11(16-5-2)10(3)7-6-8-17-9-12(13,14)15/h10-11,16H,4-9H2,1-3H3.
What are the key properties of N-ethyl-4-methyl-7-(2,2,2-trifluoroethoxy)heptan-3-amine?
N-ethyl-4-methyl-7-(2,2,2-trifluoroethoxy)heptan-3-amine has a molecular weight of 255.32 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-methyl-7-(2,2,2-trifluoroethoxy)heptan-3-amine is sourced from PubChem (CID 55221988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).