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

C13H18F3NO — CID 81018899

IUPACN-ethyl-3-[3-(trifluoromethoxy)phenyl]butan-1-amine
SMILESCCNCCC(C)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H18F3NO/c1-3-17-8-7-10(2)11-5-4-6-12(9-11)18-13(14,15)16/h4-6,9-10,17H,3,7-8H2,1-2H3
InChIKeyTZGYIXMQHRCJLQ-UHFFFAOYSA-N
MW261.29 g/mol
LogP3.69
Rot. Bonds6

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

N-ethyl-3-[3-(trifluoromethoxy)phenyl]butan-1-amine (PubChem CID 81018899) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is N-ethyl-3-[3-(trifluoromethoxy)phenyl]butan-1-amine.

Molecular Properties

Compound NameN-ethyl-3-[3-(trifluoromethoxy)phenyl]butan-1-amine
PubChem CID81018899
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC NameN-ethyl-3-[3-(trifluoromethoxy)phenyl]butan-1-amine
SMILESCCNCCC(C)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H18F3NO/c1-3-17-8-7-10(2)11-5-4-6-12(9-11)18-13(14,15)16/h4-6,9-10,17H,3,7-8H2,1-2H3
InChIKeyTZGYIXMQHRCJLQ-UHFFFAOYSA-N
XLogP3.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 53.69
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

1-hexan-2-yl-3-(trifluoromethoxy)benzene
CID 123947966
N-[2-(ethylamino)ethyl]-3-(trifluoromethoxy)benzenesulfonamide;hydrochloride
CID 119973870
N-ethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]butan-1-amine
CID 107290717
N-ethyl-1-[3-(trifluoromethoxy)phenyl]hexan-1-amine
CID 115854010
N-ethyl-3-[3-(2-methylpropyl)phenyl]butan-1-amine
CID 116546419
(1S)-2-methyl-1-[3-(trifluoromethoxy)phenyl]butan-1-amine
CID 171229811
[4-methyl-1-[3-(trifluoromethoxy)phenyl]pentyl]hydrazine
CID 105207651
N-ethyl-1-[3-(trifluoromethoxy)phenyl]heptan-1-amine
CID 115854011
(1S)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine
CID 94895047
N-ethyl-N',N'-dimethyl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 79093108
N-[2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethyl]propan-1-amine
CID 103516612
N-tert-butyl-2-methyl-3-[3-(trifluoromethoxy)phenyl]butan-1-amine
CID 81012434

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[3-(trifluoromethoxy)phenyl]butan-1-amine?
The IUPAC name of N-ethyl-3-[3-(trifluoromethoxy)phenyl]butan-1-amine (CID 81018899) is N-ethyl-3-[3-(trifluoromethoxy)phenyl]butan-1-amine.
What is the SMILES notation for N-ethyl-3-[3-(trifluoromethoxy)phenyl]butan-1-amine?
The canonical SMILES for N-ethyl-3-[3-(trifluoromethoxy)phenyl]butan-1-amine is CCNCCC(C)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-ethyl-3-[3-(trifluoromethoxy)phenyl]butan-1-amine?
The InChIKey is TZGYIXMQHRCJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-3-17-8-7-10(2)11-5-4-6-12(9-11)18-13(14,15)16/h4-6,9-10,17H,3,7-8H2,1-2H3.
What are the key properties of N-ethyl-3-[3-(trifluoromethoxy)phenyl]butan-1-amine?
N-ethyl-3-[3-(trifluoromethoxy)phenyl]butan-1-amine has a molecular weight of 261.29 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[3-(trifluoromethoxy)phenyl]butan-1-amine is sourced from PubChem (CID 81018899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).