N-ethyl-1-[3-(trifluoromethoxy)phenyl]hexan-1-amine

C15H22F3NO — CID 115854010

IUPACN-ethyl-1-[3-(trifluoromethoxy)phenyl]hexan-1-amine
SMILESCCCCCC(NCC)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C15H22F3NO/c1-3-5-6-10-14(19-4-2)12-8-7-9-13(11-12)20-15(16,17)18/h7-9,11,14,19H,3-6,10H2,1-2H3
InChIKeyVHXQKNCCQLBZRV-UHFFFAOYSA-N
MW289.34 g/mol
LogP4.82
Rot. Bonds8

About N-ethyl-1-[3-(trifluoromethoxy)phenyl]hexan-1-amine

N-ethyl-1-[3-(trifluoromethoxy)phenyl]hexan-1-amine (PubChem CID 115854010) has the molecular formula C15H22F3NO and a molecular weight of 289.34 g/mol. Its IUPAC name is N-ethyl-1-[3-(trifluoromethoxy)phenyl]hexan-1-amine.

Molecular Properties

Compound NameN-ethyl-1-[3-(trifluoromethoxy)phenyl]hexan-1-amine
PubChem CID115854010
Molecular FormulaC15H22F3NO
Molecular Weight289.34 g/mol
Exact Mass289.17
IUPAC NameN-ethyl-1-[3-(trifluoromethoxy)phenyl]hexan-1-amine
SMILESCCCCCC(NCC)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C15H22F3NO/c1-3-5-6-10-14(19-4-2)12-8-7-9-13(11-12)20-15(16,17)18/h7-9,11,14,19H,3-6,10H2,1-2H3
InChIKeyVHXQKNCCQLBZRV-UHFFFAOYSA-N
XLogP4.82
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 54.82
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-ethyl-1-[3-(trifluoromethoxy)phenyl]heptan-1-amine
CID 115854011
1-[3-(trifluoromethoxy)phenyl]nonan-1-amine
CID 115854116
N-ethyl-N',N'-dimethyl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 79093108
1-(3-cyclopropyloxyphenyl)-N-ethyloctan-1-amine
CID 105051902
1-hexan-2-yl-3-(trifluoromethoxy)benzene
CID 123947966
3-(ethylamino)-3-[3-(trifluoromethoxy)phenyl]propanamide
CID 107105283
(1S)-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine;hydrochloride
CID 171229785
N-ethyl-1-(3-iodophenyl)hexan-1-amine
CID 115837554
N-[[3-(trifluoromethoxy)phenyl]methyl]heptan-2-amine
CID 107104430
1-[4-bromo-3-(trifluoromethyl)phenyl]-N-ethylheptan-1-amine
CID 115833562
4-ethoxy-N-ethyl-1-[3-(trifluoromethyl)phenyl]butan-1-amine
CID 105141419
hexane;1-methyl-3-(trifluoromethoxy)benzene
CID 143689144

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[3-(trifluoromethoxy)phenyl]hexan-1-amine?
The IUPAC name of N-ethyl-1-[3-(trifluoromethoxy)phenyl]hexan-1-amine (CID 115854010) is N-ethyl-1-[3-(trifluoromethoxy)phenyl]hexan-1-amine.
What is the SMILES notation for N-ethyl-1-[3-(trifluoromethoxy)phenyl]hexan-1-amine?
The canonical SMILES for N-ethyl-1-[3-(trifluoromethoxy)phenyl]hexan-1-amine is CCCCCC(NCC)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-ethyl-1-[3-(trifluoromethoxy)phenyl]hexan-1-amine?
The InChIKey is VHXQKNCCQLBZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NO/c1-3-5-6-10-14(19-4-2)12-8-7-9-13(11-12)20-15(16,17)18/h7-9,11,14,19H,3-6,10H2,1-2H3.
What are the key properties of N-ethyl-1-[3-(trifluoromethoxy)phenyl]hexan-1-amine?
N-ethyl-1-[3-(trifluoromethoxy)phenyl]hexan-1-amine has a molecular weight of 289.34 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[3-(trifluoromethoxy)phenyl]hexan-1-amine is sourced from PubChem (CID 115854010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).