N-(2-chloroethyl)-3-phenoxy-N-(2,2,2-trifluoroethyl)propan-1-amine

C13H17ClF3NO — CID 107489214

IUPACN-(2-chloroethyl)-3-phenoxy-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESFC(F)(F)CN(CCCl)CCCOc1ccccc1
InChIInChI=1S/C13H17ClF3NO/c14-7-9-18(11-13(15,16)17)8-4-10-19-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2
InChIKeyRVPGIEARUNIMAV-UHFFFAOYSA-N
MW295.73 g/mol
LogP3.56
Rot. Bonds8

About N-(2-chloroethyl)-3-phenoxy-N-(2,2,2-trifluoroethyl)propan-1-amine

N-(2-chloroethyl)-3-phenoxy-N-(2,2,2-trifluoroethyl)propan-1-amine (PubChem CID 107489214) has the molecular formula C13H17ClF3NO and a molecular weight of 295.73 g/mol. Its IUPAC name is N-(2-chloroethyl)-3-phenoxy-N-(2,2,2-trifluoroethyl)propan-1-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-3-phenoxy-N-(2,2,2-trifluoroethyl)propan-1-amine
PubChem CID107489214
Molecular FormulaC13H17ClF3NO
Molecular Weight295.73 g/mol
Exact Mass295.10
IUPAC NameN-(2-chloroethyl)-3-phenoxy-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESFC(F)(F)CN(CCCl)CCCOc1ccccc1
InChIInChI=1S/C13H17ClF3NO/c14-7-9-18(11-13(15,16)17)8-4-10-19-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2
InChIKeyRVPGIEARUNIMAV-UHFFFAOYSA-N
XLogP3.56
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-3-phenoxy-N-(2,2,2-trifluoroethyl)propan-1-amine?
The IUPAC name of N-(2-chloroethyl)-3-phenoxy-N-(2,2,2-trifluoroethyl)propan-1-amine (CID 107489214) is N-(2-chloroethyl)-3-phenoxy-N-(2,2,2-trifluoroethyl)propan-1-amine.
What is the SMILES notation for N-(2-chloroethyl)-3-phenoxy-N-(2,2,2-trifluoroethyl)propan-1-amine?
The canonical SMILES for N-(2-chloroethyl)-3-phenoxy-N-(2,2,2-trifluoroethyl)propan-1-amine is FC(F)(F)CN(CCCl)CCCOc1ccccc1.
What is the InChIKey of N-(2-chloroethyl)-3-phenoxy-N-(2,2,2-trifluoroethyl)propan-1-amine?
The InChIKey is RVPGIEARUNIMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3NO/c14-7-9-18(11-13(15,16)17)8-4-10-19-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2.
What are the key properties of N-(2-chloroethyl)-3-phenoxy-N-(2,2,2-trifluoroethyl)propan-1-amine?
N-(2-chloroethyl)-3-phenoxy-N-(2,2,2-trifluoroethyl)propan-1-amine has a molecular weight of 295.73 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-3-phenoxy-N-(2,2,2-trifluoroethyl)propan-1-amine is sourced from PubChem (CID 107489214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).