N-[1-[2-fluoro-6-(4,4,4-trifluorobutoxy)phenyl]ethyl]propan-1-amine

C15H21F4NO — CID 82782468

IUPACN-[1-[2-fluoro-6-(4,4,4-trifluorobutoxy)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1c(F)cccc1OCCCC(F)(F)F
InChIInChI=1S/C15H21F4NO/c1-3-9-20-11(2)14-12(16)6-4-7-13(14)21-10-5-8-15(17,18)19/h4,6-7,11,20H,3,5,8-10H2,1-2H3
InChIKeyYZFGFDOFIVAFNC-UHFFFAOYSA-N
MW307.33 g/mol
LogP4.61
Rot. Bonds8

About N-[1-[2-fluoro-6-(4,4,4-trifluorobutoxy)phenyl]ethyl]propan-1-amine

N-[1-[2-fluoro-6-(4,4,4-trifluorobutoxy)phenyl]ethyl]propan-1-amine (PubChem CID 82782468) has the molecular formula C15H21F4NO and a molecular weight of 307.33 g/mol. Its IUPAC name is N-[1-[2-fluoro-6-(4,4,4-trifluorobutoxy)phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[2-fluoro-6-(4,4,4-trifluorobutoxy)phenyl]ethyl]propan-1-amine
PubChem CID82782468
Molecular FormulaC15H21F4NO
Molecular Weight307.33 g/mol
Exact Mass307.16
IUPAC NameN-[1-[2-fluoro-6-(4,4,4-trifluorobutoxy)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1c(F)cccc1OCCCC(F)(F)F
InChIInChI=1S/C15H21F4NO/c1-3-9-20-11(2)14-12(16)6-4-7-13(14)21-10-5-8-15(17,18)19/h4,6-7,11,20H,3,5,8-10H2,1-2H3
InChIKeyYZFGFDOFIVAFNC-UHFFFAOYSA-N
XLogP4.61
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 54.61
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-[2-fluoro-6-(4,4,4-trifluorobutoxy)phenyl]ethanamine
CID 82788452
N-[1-(2-fluoro-6-propoxyphenyl)ethyl]propan-1-amine
CID 43286026
3-[3-fluoro-2-[1-(propylamino)ethyl]phenoxy]propan-1-ol
CID 43285956
(1S)-1-[2-fluoro-6-(4,4,4-trifluorobutoxy)phenyl]ethanamine
CID 82788790
N-[1-(2,6-difluorophenyl)ethyl]propan-1-amine
CID 24691254
1-(2,6-difluorophenyl)-5,5,5-trifluoro-N-propylpentan-1-amine
CID 115517335
1-[2-fluoro-6-(3-methylbutoxy)phenyl]-N-methylethanamine
CID 43285076
N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-4-methoxybutan-1-amine
CID 112700153
1-[2-(2,2-difluoroethoxy)-6-fluorophenyl]-N-ethylethanamine
CID 82006421
N-[1-[2-fluoro-6-(2-methylcyclohexyl)oxyphenyl]ethyl]propan-1-amine
CID 43285022
N-[1-[2-(1-ethylpyrazol-4-yl)oxy-6-fluorophenyl]ethyl]propan-1-amine
CID 116801654
N-ethyl-1-[3-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]ethanamine
CID 82787624

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-fluoro-6-(4,4,4-trifluorobutoxy)phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[2-fluoro-6-(4,4,4-trifluorobutoxy)phenyl]ethyl]propan-1-amine (CID 82782468) is N-[1-[2-fluoro-6-(4,4,4-trifluorobutoxy)phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[2-fluoro-6-(4,4,4-trifluorobutoxy)phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[2-fluoro-6-(4,4,4-trifluorobutoxy)phenyl]ethyl]propan-1-amine is CCCNC(C)c1c(F)cccc1OCCCC(F)(F)F.
What is the InChIKey of N-[1-[2-fluoro-6-(4,4,4-trifluorobutoxy)phenyl]ethyl]propan-1-amine?
The InChIKey is YZFGFDOFIVAFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F4NO/c1-3-9-20-11(2)14-12(16)6-4-7-13(14)21-10-5-8-15(17,18)19/h4,6-7,11,20H,3,5,8-10H2,1-2H3.
What are the key properties of N-[1-[2-fluoro-6-(4,4,4-trifluorobutoxy)phenyl]ethyl]propan-1-amine?
N-[1-[2-fluoro-6-(4,4,4-trifluorobutoxy)phenyl]ethyl]propan-1-amine has a molecular weight of 307.33 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-fluoro-6-(4,4,4-trifluorobutoxy)phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 82782468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).