1-[3-chloro-4-(4,4,4-trifluorobutoxy)phenyl]-N-ethylethanamine

C14H19ClF3NO — CID 82790108

IUPAC1-[3-chloro-4-(4,4,4-trifluorobutoxy)phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(OCCCC(F)(F)F)c(Cl)c1
InChIInChI=1S/C14H19ClF3NO/c1-3-19-10(2)11-5-6-13(12(15)9-11)20-8-4-7-14(16,17)18/h5-6,9-10,19H,3-4,7-8H2,1-2H3
InChIKeyNFULJEFBIBKOKW-UHFFFAOYSA-N
MW309.76 g/mol
LogP4.73
Rot. Bonds7

About 1-[3-chloro-4-(4,4,4-trifluorobutoxy)phenyl]-N-ethylethanamine

1-[3-chloro-4-(4,4,4-trifluorobutoxy)phenyl]-N-ethylethanamine (PubChem CID 82790108) has the molecular formula C14H19ClF3NO and a molecular weight of 309.76 g/mol. Its IUPAC name is 1-[3-chloro-4-(4,4,4-trifluorobutoxy)phenyl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[3-chloro-4-(4,4,4-trifluorobutoxy)phenyl]-N-ethylethanamine
PubChem CID82790108
Molecular FormulaC14H19ClF3NO
Molecular Weight309.76 g/mol
Exact Mass309.11
IUPAC Name1-[3-chloro-4-(4,4,4-trifluorobutoxy)phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(OCCCC(F)(F)F)c(Cl)c1
InChIInChI=1S/C14H19ClF3NO/c1-3-19-10(2)11-5-6-13(12(15)9-11)20-8-4-7-14(16,17)18/h5-6,9-10,19H,3-4,7-8H2,1-2H3
InChIKeyNFULJEFBIBKOKW-UHFFFAOYSA-N
XLogP4.73
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 54.73
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-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]ethanamine
CID 82787624
4-[2-chloro-4-[1-(ethylamino)ethyl]phenoxy]butan-1-ol
CID 113389746
1-[3-chloro-4-(3,3,3-trifluoropropoxy)phenyl]-N-methylethanamine
CID 82954132
1-[2-chloro-4-[1-(ethylamino)ethyl]phenoxy]butan-2-ol
CID 113389754
N-ethyl-1-[4-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanamine
CID 115513259
1-[3-chloro-4-(cyclopropylmethoxy)phenyl]-N-ethylethanamine
CID 62911548
1-[3-chloro-4-(2,4-dichlorophenoxy)phenyl]-N-ethylethanamine
CID 63533910
1-(3-chloro-4-hexoxyphenyl)-N-methylethanamine
CID 55222844
1-[3-chloro-4-(2-ethoxyethoxy)phenyl]-N-methylethanamine
CID 62911552
N-ethyl-1-[2-fluoro-6-(4,4,4-trifluorobutoxy)phenyl]ethanamine
CID 82788452
1-(3-bromo-4-octoxyphenyl)-N-ethylethanamine
CID 63533481
1-[3-chloro-4-(5-fluoro-2-methylphenoxy)phenyl]-N-ethylethanamine
CID 102982259

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(4,4,4-trifluorobutoxy)phenyl]-N-ethylethanamine?
The IUPAC name of 1-[3-chloro-4-(4,4,4-trifluorobutoxy)phenyl]-N-ethylethanamine (CID 82790108) is 1-[3-chloro-4-(4,4,4-trifluorobutoxy)phenyl]-N-ethylethanamine.
What is the SMILES notation for 1-[3-chloro-4-(4,4,4-trifluorobutoxy)phenyl]-N-ethylethanamine?
The canonical SMILES for 1-[3-chloro-4-(4,4,4-trifluorobutoxy)phenyl]-N-ethylethanamine is CCNC(C)c1ccc(OCCCC(F)(F)F)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(4,4,4-trifluorobutoxy)phenyl]-N-ethylethanamine?
The InChIKey is NFULJEFBIBKOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClF3NO/c1-3-19-10(2)11-5-6-13(12(15)9-11)20-8-4-7-14(16,17)18/h5-6,9-10,19H,3-4,7-8H2,1-2H3.
What are the key properties of 1-[3-chloro-4-(4,4,4-trifluorobutoxy)phenyl]-N-ethylethanamine?
1-[3-chloro-4-(4,4,4-trifluorobutoxy)phenyl]-N-ethylethanamine has a molecular weight of 309.76 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(4,4,4-trifluorobutoxy)phenyl]-N-ethylethanamine is sourced from PubChem (CID 82790108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).