3-fluoro-4-(morpholin-4-ylmethyl)aniline;[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-(1H-pyrazol-4-yl)diazene

C25H31F2N7O2 — CID 158719759

IUPAC3-fluoro-4-(morpholin-4-ylmethyl)aniline;[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-(1H-pyrazol-4-yl)diazene
SMILESFc1cc(/N=N/c2cn[nH]c2)ccc1CN1CCOCC1.Nc1ccc(CN2CCOCC2)c(F)c1
InChIInChI=1S/C14H16FN5O.C11H15FN2O/c15-14-7-12(18-19-13-8-16-17-9-13)2-1-11(14)10-20-3-5-21-6-4-20;12-11-7-10(13)2-1-9(11)8-14-3-5-15-6-4-14/h1-2,7-9H,3-6,10H2,(H,16,17);1-2,7H,3-6,8,13H2/b19-18+;
InChIKeyMLDHISSPYBXAOP-LTRPLHCISA-N
MW499.57 g/mol
LogP4.04
Rot. Bonds6

About 3-fluoro-4-(morpholin-4-ylmethyl)aniline;[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-(1H-pyrazol-4-yl)diazene

3-fluoro-4-(morpholin-4-ylmethyl)aniline;[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-(1H-pyrazol-4-yl)diazene (PubChem CID 158719759) has the molecular formula C25H31F2N7O2 and a molecular weight of 499.57 g/mol. Its IUPAC name is 3-fluoro-4-(morpholin-4-ylmethyl)aniline;[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-(1H-pyrazol-4-yl)diazene.

Molecular Properties

Compound Name3-fluoro-4-(morpholin-4-ylmethyl)aniline;[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-(1H-pyrazol-4-yl)diazene
PubChem CID158719759
Molecular FormulaC25H31F2N7O2
Molecular Weight499.57 g/mol
Exact Mass499.25
IUPAC Name3-fluoro-4-(morpholin-4-ylmethyl)aniline;[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-(1H-pyrazol-4-yl)diazene
SMILESFc1cc(/N=N/c2cn[nH]c2)ccc1CN1CCOCC1.Nc1ccc(CN2CCOCC2)c(F)c1
InChIInChI=1S/C14H16FN5O.C11H15FN2O/c15-14-7-12(18-19-13-8-16-17-9-13)2-1-11(14)10-20-3-5-21-6-4-20;12-11-7-10(13)2-1-9(11)8-14-3-5-15-6-4-14/h1-2,7-9H,3-6,10H2,(H,16,17);1-2,7H,3-6,8,13H2/b19-18+;
InChIKeyMLDHISSPYBXAOP-LTRPLHCISA-N
XLogP4.04
TPSA104.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(morpholin-4-ylmethyl)aniline;[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-(1H-pyrazol-4-yl)diazene?
The IUPAC name of 3-fluoro-4-(morpholin-4-ylmethyl)aniline;[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-(1H-pyrazol-4-yl)diazene (CID 158719759) is 3-fluoro-4-(morpholin-4-ylmethyl)aniline;[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-(1H-pyrazol-4-yl)diazene.
What is the SMILES notation for 3-fluoro-4-(morpholin-4-ylmethyl)aniline;[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-(1H-pyrazol-4-yl)diazene?
The canonical SMILES for 3-fluoro-4-(morpholin-4-ylmethyl)aniline;[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-(1H-pyrazol-4-yl)diazene is Fc1cc(/N=N/c2cn[nH]c2)ccc1CN1CCOCC1.Nc1ccc(CN2CCOCC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(morpholin-4-ylmethyl)aniline;[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-(1H-pyrazol-4-yl)diazene?
The InChIKey is MLDHISSPYBXAOP-LTRPLHCISA-N. The full InChI is InChI=1S/C14H16FN5O.C11H15FN2O/c15-14-7-12(18-19-13-8-16-17-9-13)2-1-11(14)10-20-3-5-21-6-4-20;12-11-7-10(13)2-1-9(11)8-14-3-5-15-6-4-14/h1-2,7-9H,3-6,10H2,(H,16,17);1-2,7H,3-6,8,13H2/b19-18+;.
What are the key properties of 3-fluoro-4-(morpholin-4-ylmethyl)aniline;[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-(1H-pyrazol-4-yl)diazene?
3-fluoro-4-(morpholin-4-ylmethyl)aniline;[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-(1H-pyrazol-4-yl)diazene has a molecular weight of 499.57 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(morpholin-4-ylmethyl)aniline;[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-(1H-pyrazol-4-yl)diazene is sourced from PubChem (CID 158719759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).