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

C16H24F3NO — CID 115854011

IUPACN-ethyl-1-[3-(trifluoromethoxy)phenyl]heptan-1-amine
SMILESCCCCCCC(NCC)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C16H24F3NO/c1-3-5-6-7-11-15(20-4-2)13-9-8-10-14(12-13)21-16(17,18)19/h8-10,12,15,20H,3-7,11H2,1-2H3
InChIKeyDFMKUYCCZJQZOT-UHFFFAOYSA-N
MW303.37 g/mol
LogP5.21
Rot. Bonds9

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

N-ethyl-1-[3-(trifluoromethoxy)phenyl]heptan-1-amine (PubChem CID 115854011) has the molecular formula C16H24F3NO and a molecular weight of 303.37 g/mol. Its IUPAC name is N-ethyl-1-[3-(trifluoromethoxy)phenyl]heptan-1-amine.

Molecular Properties

Compound NameN-ethyl-1-[3-(trifluoromethoxy)phenyl]heptan-1-amine
PubChem CID115854011
Molecular FormulaC16H24F3NO
Molecular Weight303.37 g/mol
Exact Mass303.18
IUPAC NameN-ethyl-1-[3-(trifluoromethoxy)phenyl]heptan-1-amine
SMILESCCCCCCC(NCC)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C16H24F3NO/c1-3-5-6-7-11-15(20-4-2)13-9-8-10-14(12-13)21-16(17,18)19/h8-10,12,15,20H,3-7,11H2,1-2H3
InChIKeyDFMKUYCCZJQZOT-UHFFFAOYSA-N
XLogP5.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.37
LogP ≤ 55.21
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]hexan-1-amine
CID 115854010
1-[3-(trifluoromethoxy)phenyl]nonan-1-amine
CID 115854116
1-(3-cyclopropyloxyphenyl)-N-ethyloctan-1-amine
CID 105051902
N-ethyl-N',N'-dimethyl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 79093108
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
1-[4-bromo-3-(trifluoromethyl)phenyl]-N-ethylheptan-1-amine
CID 115833562
1-(3-ethoxyphenyl)-N-propylheptan-1-amine
CID 63414677
1-[3-(difluoromethoxy)phenyl]-N-methylnonan-1-amine
CID 115835552
N-[[3-(trifluoromethoxy)phenyl]methyl]heptan-2-amine
CID 107104430

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[3-(trifluoromethoxy)phenyl]heptan-1-amine?
The IUPAC name of N-ethyl-1-[3-(trifluoromethoxy)phenyl]heptan-1-amine (CID 115854011) is N-ethyl-1-[3-(trifluoromethoxy)phenyl]heptan-1-amine.
What is the SMILES notation for N-ethyl-1-[3-(trifluoromethoxy)phenyl]heptan-1-amine?
The canonical SMILES for N-ethyl-1-[3-(trifluoromethoxy)phenyl]heptan-1-amine is CCCCCCC(NCC)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-ethyl-1-[3-(trifluoromethoxy)phenyl]heptan-1-amine?
The InChIKey is DFMKUYCCZJQZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3NO/c1-3-5-6-7-11-15(20-4-2)13-9-8-10-14(12-13)21-16(17,18)19/h8-10,12,15,20H,3-7,11H2,1-2H3.
What are the key properties of N-ethyl-1-[3-(trifluoromethoxy)phenyl]heptan-1-amine?
N-ethyl-1-[3-(trifluoromethoxy)phenyl]heptan-1-amine has a molecular weight of 303.37 g/mol, XLogP of 5.21, 9 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]heptan-1-amine is sourced from PubChem (CID 115854011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).