3-fluoro-4-morpholin-4-ylaniline;4-(2-fluoro-4-nitrophenyl)morpholine

C20H24F2N4O4 — CID 69365394

IUPAC3-fluoro-4-morpholin-4-ylaniline;4-(2-fluoro-4-nitrophenyl)morpholine
SMILESNc1ccc(N2CCOCC2)c(F)c1.O=[N+]([O-])c1ccc(N2CCOCC2)c(F)c1
InChIInChI=1S/C10H11FN2O3.C10H13FN2O/c11-9-7-8(13(14)15)1-2-10(9)12-3-5-16-6-4-12;11-9-7-8(12)1-2-10(9)13-3-5-14-6-4-13/h1-2,7H,3-6H2;1-2,7H,3-6,12H2
InChIKeyJPQSTAOQMNTCRL-UHFFFAOYSA-N
MW422.43 g/mol
LogP2.82
Rot. Bonds3

About 3-fluoro-4-morpholin-4-ylaniline;4-(2-fluoro-4-nitrophenyl)morpholine

3-fluoro-4-morpholin-4-ylaniline;4-(2-fluoro-4-nitrophenyl)morpholine (PubChem CID 69365394) has the molecular formula C20H24F2N4O4 and a molecular weight of 422.43 g/mol. Its IUPAC name is 3-fluoro-4-morpholin-4-ylaniline;4-(2-fluoro-4-nitrophenyl)morpholine.

Molecular Properties

Compound Name3-fluoro-4-morpholin-4-ylaniline;4-(2-fluoro-4-nitrophenyl)morpholine
PubChem CID69365394
Molecular FormulaC20H24F2N4O4
Molecular Weight422.43 g/mol
Exact Mass422.18
IUPAC Name3-fluoro-4-morpholin-4-ylaniline;4-(2-fluoro-4-nitrophenyl)morpholine
SMILESNc1ccc(N2CCOCC2)c(F)c1.O=[N+]([O-])c1ccc(N2CCOCC2)c(F)c1
InChIInChI=1S/C10H11FN2O3.C10H13FN2O/c11-9-7-8(13(14)15)1-2-10(9)12-3-5-16-6-4-12;11-9-7-8(12)1-2-10(9)13-3-5-14-6-4-13/h1-2,7H,3-6H2;1-2,7H,3-6,12H2
InChIKeyJPQSTAOQMNTCRL-UHFFFAOYSA-N
XLogP2.82
TPSA94.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 158409695
CID 158409695
1-(2-fluoro-4-nitrophenyl)piperidin-4-one
CID 3763781
2-morpholin-4-yl-5-nitrobenzaldehyde
CID 2794872
1-(2-fluoro-4-nitrophenyl)-2,5-dihydropyrrole
CID 57310080
ethane;1-(2-fluoro-4-nitrophenyl)piperidin-4-one
CID 170749636
3-morpholin-4-ylaniline;4-(3-nitrophenyl)morpholine
CID 159730458
N-methyl-2-morpholin-4-yl-5-nitroaniline
CID 174765763
tert-butyl N-[(3R)-1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 161217893
4-(5-bromo-2-fluoro-4-nitrophenyl)morpholine
CID 2871883
2-morpholin-4-yl-4-nitrobenzamide
CID 118024291
1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid
CID 19624566
N-(2,6-difluorophenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 51158852

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-morpholin-4-ylaniline;4-(2-fluoro-4-nitrophenyl)morpholine?
The IUPAC name of 3-fluoro-4-morpholin-4-ylaniline;4-(2-fluoro-4-nitrophenyl)morpholine (CID 69365394) is 3-fluoro-4-morpholin-4-ylaniline;4-(2-fluoro-4-nitrophenyl)morpholine.
What is the SMILES notation for 3-fluoro-4-morpholin-4-ylaniline;4-(2-fluoro-4-nitrophenyl)morpholine?
The canonical SMILES for 3-fluoro-4-morpholin-4-ylaniline;4-(2-fluoro-4-nitrophenyl)morpholine is Nc1ccc(N2CCOCC2)c(F)c1.O=[N+]([O-])c1ccc(N2CCOCC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-morpholin-4-ylaniline;4-(2-fluoro-4-nitrophenyl)morpholine?
The InChIKey is JPQSTAOQMNTCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O3.C10H13FN2O/c11-9-7-8(13(14)15)1-2-10(9)12-3-5-16-6-4-12;11-9-7-8(12)1-2-10(9)13-3-5-14-6-4-13/h1-2,7H,3-6H2;1-2,7H,3-6,12H2.
What are the key properties of 3-fluoro-4-morpholin-4-ylaniline;4-(2-fluoro-4-nitrophenyl)morpholine?
3-fluoro-4-morpholin-4-ylaniline;4-(2-fluoro-4-nitrophenyl)morpholine has a molecular weight of 422.43 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-morpholin-4-ylaniline;4-(2-fluoro-4-nitrophenyl)morpholine is sourced from PubChem (CID 69365394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).