4-[(4-ethylmorpholin-2-yl)methylamino]-3-fluorobenzonitrile

C14H18FN3O — CID 78952508

IUPAC4-[(4-ethylmorpholin-2-yl)methylamino]-3-fluorobenzonitrile
SMILESCCN1CCOC(CNc2ccc(C#N)cc2F)C1
InChIInChI=1S/C14H18FN3O/c1-2-18-5-6-19-12(10-18)9-17-14-4-3-11(8-16)7-13(14)15/h3-4,7,12,17H,2,5-6,9-10H2,1H3
InChIKeyBCTPBZAJEWBPPM-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.83
Rot. Bonds4

About 4-[(4-ethylmorpholin-2-yl)methylamino]-3-fluorobenzonitrile

4-[(4-ethylmorpholin-2-yl)methylamino]-3-fluorobenzonitrile (PubChem CID 78952508) has the molecular formula C14H18FN3O and a molecular weight of 263.32 g/mol. Its IUPAC name is 4-[(4-ethylmorpholin-2-yl)methylamino]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(4-ethylmorpholin-2-yl)methylamino]-3-fluorobenzonitrile
PubChem CID78952508
Molecular FormulaC14H18FN3O
Molecular Weight263.32 g/mol
Exact Mass263.14
IUPAC Name4-[(4-ethylmorpholin-2-yl)methylamino]-3-fluorobenzonitrile
SMILESCCN1CCOC(CNc2ccc(C#N)cc2F)C1
InChIInChI=1S/C14H18FN3O/c1-2-18-5-6-19-12(10-18)9-17-14-4-3-11(8-16)7-13(14)15/h3-4,7,12,17H,2,5-6,9-10H2,1H3
InChIKeyBCTPBZAJEWBPPM-UHFFFAOYSA-N
XLogP1.83
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylmorpholin-2-yl)methylamino]-3-fluorobenzonitrile?
The IUPAC name of 4-[(4-ethylmorpholin-2-yl)methylamino]-3-fluorobenzonitrile (CID 78952508) is 4-[(4-ethylmorpholin-2-yl)methylamino]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(4-ethylmorpholin-2-yl)methylamino]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(4-ethylmorpholin-2-yl)methylamino]-3-fluorobenzonitrile is CCN1CCOC(CNc2ccc(C#N)cc2F)C1.
What is the InChIKey of 4-[(4-ethylmorpholin-2-yl)methylamino]-3-fluorobenzonitrile?
The InChIKey is BCTPBZAJEWBPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O/c1-2-18-5-6-19-12(10-18)9-17-14-4-3-11(8-16)7-13(14)15/h3-4,7,12,17H,2,5-6,9-10H2,1H3.
What are the key properties of 4-[(4-ethylmorpholin-2-yl)methylamino]-3-fluorobenzonitrile?
4-[(4-ethylmorpholin-2-yl)methylamino]-3-fluorobenzonitrile has a molecular weight of 263.32 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylmorpholin-2-yl)methylamino]-3-fluorobenzonitrile is sourced from PubChem (CID 78952508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).