N-[2-(5-chloro-3-nitro-2-phenylmethoxyphenoxy)ethyl]-3-fluoro-N-methylpropan-1-amine

C19H22ClFN2O4 — CID 58657558

IUPACN-[2-(5-chloro-3-nitro-2-phenylmethoxyphenoxy)ethyl]-3-fluoro-N-methylpropan-1-amine
SMILESCN(CCCF)CCOc1cc(Cl)cc([N+](=O)[O-])c1OCc1ccccc1
InChIInChI=1S/C19H22ClFN2O4/c1-22(9-5-8-21)10-11-26-18-13-16(20)12-17(23(24)25)19(18)27-14-15-6-3-2-4-7-15/h2-4,6-7,12-13H,5,8-11,14H2,1H3
InChIKeyGFMQEDISHMABSF-UHFFFAOYSA-N
MW396.85 g/mol
LogP4.50
Rot. Bonds11

About N-[2-(5-chloro-3-nitro-2-phenylmethoxyphenoxy)ethyl]-3-fluoro-N-methylpropan-1-amine

N-[2-(5-chloro-3-nitro-2-phenylmethoxyphenoxy)ethyl]-3-fluoro-N-methylpropan-1-amine (PubChem CID 58657558) has the molecular formula C19H22ClFN2O4 and a molecular weight of 396.85 g/mol. Its IUPAC name is N-[2-(5-chloro-3-nitro-2-phenylmethoxyphenoxy)ethyl]-3-fluoro-N-methylpropan-1-amine.

Molecular Properties

Compound NameN-[2-(5-chloro-3-nitro-2-phenylmethoxyphenoxy)ethyl]-3-fluoro-N-methylpropan-1-amine
PubChem CID58657558
Molecular FormulaC19H22ClFN2O4
Molecular Weight396.85 g/mol
Exact Mass396.13
IUPAC NameN-[2-(5-chloro-3-nitro-2-phenylmethoxyphenoxy)ethyl]-3-fluoro-N-methylpropan-1-amine
SMILESCN(CCCF)CCOc1cc(Cl)cc([N+](=O)[O-])c1OCc1ccccc1
InChIInChI=1S/C19H22ClFN2O4/c1-22(9-5-8-21)10-11-26-18-13-16(20)12-17(23(24)25)19(18)27-14-15-6-3-2-4-7-15/h2-4,6-7,12-13H,5,8-11,14H2,1H3
InChIKeyGFMQEDISHMABSF-UHFFFAOYSA-N
XLogP4.50
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-3-nitro-2-phenylmethoxyphenoxy)ethyl]-3-fluoro-N-methylpropan-1-amine?
The IUPAC name of N-[2-(5-chloro-3-nitro-2-phenylmethoxyphenoxy)ethyl]-3-fluoro-N-methylpropan-1-amine (CID 58657558) is N-[2-(5-chloro-3-nitro-2-phenylmethoxyphenoxy)ethyl]-3-fluoro-N-methylpropan-1-amine.
What is the SMILES notation for N-[2-(5-chloro-3-nitro-2-phenylmethoxyphenoxy)ethyl]-3-fluoro-N-methylpropan-1-amine?
The canonical SMILES for N-[2-(5-chloro-3-nitro-2-phenylmethoxyphenoxy)ethyl]-3-fluoro-N-methylpropan-1-amine is CN(CCCF)CCOc1cc(Cl)cc([N+](=O)[O-])c1OCc1ccccc1.
What is the InChIKey of N-[2-(5-chloro-3-nitro-2-phenylmethoxyphenoxy)ethyl]-3-fluoro-N-methylpropan-1-amine?
The InChIKey is GFMQEDISHMABSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN2O4/c1-22(9-5-8-21)10-11-26-18-13-16(20)12-17(23(24)25)19(18)27-14-15-6-3-2-4-7-15/h2-4,6-7,12-13H,5,8-11,14H2,1H3.
What are the key properties of N-[2-(5-chloro-3-nitro-2-phenylmethoxyphenoxy)ethyl]-3-fluoro-N-methylpropan-1-amine?
N-[2-(5-chloro-3-nitro-2-phenylmethoxyphenoxy)ethyl]-3-fluoro-N-methylpropan-1-amine has a molecular weight of 396.85 g/mol, XLogP of 4.50, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-3-nitro-2-phenylmethoxyphenoxy)ethyl]-3-fluoro-N-methylpropan-1-amine is sourced from PubChem (CID 58657558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).