N-[1-(3-chlorophenyl)-2-fluoroethyl]-3-[(2-methylpropan-2-yl)oxy]oxiran-2-amine

C14H19ClFNO2 — CID 123852371

IUPACN-[1-(3-chlorophenyl)-2-fluoroethyl]-3-[(2-methylpropan-2-yl)oxy]oxiran-2-amine
SMILESCC(C)(C)OC1OC1NC(CF)c1cccc(Cl)c1
InChIInChI=1S/C14H19ClFNO2/c1-14(2,3)19-13-12(18-13)17-11(8-16)9-5-4-6-10(15)7-9/h4-7,11-13,17H,8H2,1-3H3
InChIKeyQXRMQAPMICXRBH-UHFFFAOYSA-N
MW287.76 g/mol
LogP3.44
Rot. Bonds5

About N-[1-(3-chlorophenyl)-2-fluoroethyl]-3-[(2-methylpropan-2-yl)oxy]oxiran-2-amine

N-[1-(3-chlorophenyl)-2-fluoroethyl]-3-[(2-methylpropan-2-yl)oxy]oxiran-2-amine (PubChem CID 123852371) has the molecular formula C14H19ClFNO2 and a molecular weight of 287.76 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)-2-fluoroethyl]-3-[(2-methylpropan-2-yl)oxy]oxiran-2-amine.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)-2-fluoroethyl]-3-[(2-methylpropan-2-yl)oxy]oxiran-2-amine
PubChem CID123852371
Molecular FormulaC14H19ClFNO2
Molecular Weight287.76 g/mol
Exact Mass287.11
IUPAC NameN-[1-(3-chlorophenyl)-2-fluoroethyl]-3-[(2-methylpropan-2-yl)oxy]oxiran-2-amine
SMILESCC(C)(C)OC1OC1NC(CF)c1cccc(Cl)c1
InChIInChI=1S/C14H19ClFNO2/c1-14(2,3)19-13-12(18-13)17-11(8-16)9-5-4-6-10(15)7-9/h4-7,11-13,17H,8H2,1-3H3
InChIKeyQXRMQAPMICXRBH-UHFFFAOYSA-N
XLogP3.44
TPSA33.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.76
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)-2-fluoroethyl]-3-[(2-methylpropan-2-yl)oxy]oxiran-2-amine?
The IUPAC name of N-[1-(3-chlorophenyl)-2-fluoroethyl]-3-[(2-methylpropan-2-yl)oxy]oxiran-2-amine (CID 123852371) is N-[1-(3-chlorophenyl)-2-fluoroethyl]-3-[(2-methylpropan-2-yl)oxy]oxiran-2-amine.
What is the SMILES notation for N-[1-(3-chlorophenyl)-2-fluoroethyl]-3-[(2-methylpropan-2-yl)oxy]oxiran-2-amine?
The canonical SMILES for N-[1-(3-chlorophenyl)-2-fluoroethyl]-3-[(2-methylpropan-2-yl)oxy]oxiran-2-amine is CC(C)(C)OC1OC1NC(CF)c1cccc(Cl)c1.
What is the InChIKey of N-[1-(3-chlorophenyl)-2-fluoroethyl]-3-[(2-methylpropan-2-yl)oxy]oxiran-2-amine?
The InChIKey is QXRMQAPMICXRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNO2/c1-14(2,3)19-13-12(18-13)17-11(8-16)9-5-4-6-10(15)7-9/h4-7,11-13,17H,8H2,1-3H3.
What are the key properties of N-[1-(3-chlorophenyl)-2-fluoroethyl]-3-[(2-methylpropan-2-yl)oxy]oxiran-2-amine?
N-[1-(3-chlorophenyl)-2-fluoroethyl]-3-[(2-methylpropan-2-yl)oxy]oxiran-2-amine has a molecular weight of 287.76 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)-2-fluoroethyl]-3-[(2-methylpropan-2-yl)oxy]oxiran-2-amine is sourced from PubChem (CID 123852371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).