1-[2-chloro-6-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]propan-2-amine

C14H19ClF3NO2 — CID 114321854

IUPAC1-[2-chloro-6-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]propan-2-amine
SMILESCC(N)Cc1c(Cl)cccc1OCCCOCC(F)(F)F
InChIInChI=1S/C14H19ClF3NO2/c1-10(19)8-11-12(15)4-2-5-13(11)21-7-3-6-20-9-14(16,17)18/h2,4-5,10H,3,6-9,19H2,1H3
InChIKeyZQVOMTXRXZTUQW-UHFFFAOYSA-N
MW325.76 g/mol
LogP3.58
Rot. Bonds8

About 1-[2-chloro-6-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]propan-2-amine

1-[2-chloro-6-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]propan-2-amine (PubChem CID 114321854) has the molecular formula C14H19ClF3NO2 and a molecular weight of 325.76 g/mol. Its IUPAC name is 1-[2-chloro-6-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[2-chloro-6-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]propan-2-amine
PubChem CID114321854
Molecular FormulaC14H19ClF3NO2
Molecular Weight325.76 g/mol
Exact Mass325.11
IUPAC Name1-[2-chloro-6-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]propan-2-amine
SMILESCC(N)Cc1c(Cl)cccc1OCCCOCC(F)(F)F
InChIInChI=1S/C14H19ClF3NO2/c1-10(19)8-11-12(15)4-2-5-13(11)21-7-3-6-20-9-14(16,17)18/h2,4-5,10H,3,6-9,19H2,1H3
InChIKeyZQVOMTXRXZTUQW-UHFFFAOYSA-N
XLogP3.58
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.76
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-chloro-6-[2-(2-methoxyethoxy)ethoxy]phenyl]propan-2-amine
CID 114321772
1-[2-chloro-6-(2-methylpropoxy)phenyl]propan-2-amine
CID 114321739
(1S)-1-[2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]propan-1-amine
CID 78932925
1-[2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]propan-1-amine
CID 61491479
1-[2-chloro-6-(2-pyridin-4-ylethoxy)phenyl]propan-2-amine
CID 114321819
1-[2-chloro-6-(cyclopentylmethoxy)phenyl]propan-2-amine
CID 113277136
1-[2-chloro-6-(2-chloroprop-2-enoxy)phenyl]propan-2-amine
CID 114321838
(1R)-1-[5-chloro-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanamine
CID 78932807
1-[2-chloro-6-[(3,5-difluorophenyl)methoxy]phenyl]propan-2-amine
CID 105407334
1-[2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanol
CID 61491136
1,3-dichloro-2-[5-(2,2,2-trifluoroethoxy)pentoxy]benzene
CID 140992298
1-[2-[2-(2-aminopropyl)-3-chlorophenoxy]ethyl]pyridin-2-one
CID 82899534

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-6-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]propan-2-amine?
The IUPAC name of 1-[2-chloro-6-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]propan-2-amine (CID 114321854) is 1-[2-chloro-6-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]propan-2-amine.
What is the SMILES notation for 1-[2-chloro-6-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]propan-2-amine?
The canonical SMILES for 1-[2-chloro-6-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]propan-2-amine is CC(N)Cc1c(Cl)cccc1OCCCOCC(F)(F)F.
What is the InChIKey of 1-[2-chloro-6-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]propan-2-amine?
The InChIKey is ZQVOMTXRXZTUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClF3NO2/c1-10(19)8-11-12(15)4-2-5-13(11)21-7-3-6-20-9-14(16,17)18/h2,4-5,10H,3,6-9,19H2,1H3.
What are the key properties of 1-[2-chloro-6-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]propan-2-amine?
1-[2-chloro-6-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]propan-2-amine has a molecular weight of 325.76 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-6-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]propan-2-amine is sourced from PubChem (CID 114321854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).