4-(2,6-difluoro-4-nitrophenyl)thiomorpholine;N-ethyl-N-propan-2-ylpropan-2-amine

C18H29F2N3O2S — CID 166748432

IUPAC4-(2,6-difluoro-4-nitrophenyl)thiomorpholine;N-ethyl-N-propan-2-ylpropan-2-amine
SMILESCCN(C(C)C)C(C)C.O=[N+]([O-])c1cc(F)c(N2CCSCC2)c(F)c1
InChIInChI=1S/C10H10F2N2O2S.C8H19N/c11-8-5-7(14(15)16)6-9(12)10(8)13-1-3-17-4-2-13;1-6-9(7(2)3)8(4)5/h5-6H,1-4H2;7-8H,6H2,1-5H3
InChIKeyHTRIJDOYHNKPHC-UHFFFAOYSA-N
MW389.51 g/mol
LogP4.55
Rot. Bonds5

About 4-(2,6-difluoro-4-nitrophenyl)thiomorpholine;N-ethyl-N-propan-2-ylpropan-2-amine

4-(2,6-difluoro-4-nitrophenyl)thiomorpholine;N-ethyl-N-propan-2-ylpropan-2-amine (PubChem CID 166748432) has the molecular formula C18H29F2N3O2S and a molecular weight of 389.51 g/mol. Its IUPAC name is 4-(2,6-difluoro-4-nitrophenyl)thiomorpholine;N-ethyl-N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound Name4-(2,6-difluoro-4-nitrophenyl)thiomorpholine;N-ethyl-N-propan-2-ylpropan-2-amine
PubChem CID166748432
Molecular FormulaC18H29F2N3O2S
Molecular Weight389.51 g/mol
Exact Mass389.19
IUPAC Name4-(2,6-difluoro-4-nitrophenyl)thiomorpholine;N-ethyl-N-propan-2-ylpropan-2-amine
SMILESCCN(C(C)C)C(C)C.O=[N+]([O-])c1cc(F)c(N2CCSCC2)c(F)c1
InChIInChI=1S/C10H10F2N2O2S.C8H19N/c11-8-5-7(14(15)16)6-9(12)10(8)13-1-3-17-4-2-13;1-6-9(7(2)3)8(4)5/h5-6H,1-4H2;7-8H,6H2,1-5H3
InChIKeyHTRIJDOYHNKPHC-UHFFFAOYSA-N
XLogP4.55
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.51
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

1-(2,6-difluoro-4-nitrophenyl)-4-ethoxy-1,4-azaphosphinane
CID 91137812
N-ethyl-N-propan-2-ylpropan-2-amine;2,4,6-trinitrophenol
CID 19795399
4-(4-tert-butyl-2,6-difluorophenyl)thiomorpholine
CID 146324170
3-nitro-N-propyl-5-thiomorpholin-4-ylaniline
CID 80764613
3-[4-(2,6-difluoro-4-nitrophenyl)piperazin-1-yl]propan-1-ol
CID 133328156
(3R,5R)-1-(2,6-difluoro-4-nitrophenyl)-3,5-dimethylpiperidine
CID 124560155
N-[(3,5-difluoro-4-thiomorpholin-4-ylphenyl)methyl]ethanamine
CID 63051774
2-(2,6-difluoro-N-methyl-4-nitroanilino)propan-1-ol
CID 103847000
tert-butyl 4-(2,6-difluoro-4-nitrophenyl)piperazine-1-carboxylate
CID 21462602
3,5-difluoro-4-(2,2,3,3,5,5,6,6-octadeuteriothiomorpholin-4-yl)aniline;2,2,3,3,5,5,6,6-octadeuterio-4-(2,6-difluoro-4-nitrophenyl)thiomorpholine
CID 159810906
1-(2,6-difluoro-4-nitrophenyl)pyrrolidin-3-ol
CID 58296081
4-[4-(2,6-difluoro-4-nitrophenyl)piperazin-1-yl]-2-methylpyrimidine
CID 133458589

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-difluoro-4-nitrophenyl)thiomorpholine;N-ethyl-N-propan-2-ylpropan-2-amine?
The IUPAC name of 4-(2,6-difluoro-4-nitrophenyl)thiomorpholine;N-ethyl-N-propan-2-ylpropan-2-amine (CID 166748432) is 4-(2,6-difluoro-4-nitrophenyl)thiomorpholine;N-ethyl-N-propan-2-ylpropan-2-amine.
What is the SMILES notation for 4-(2,6-difluoro-4-nitrophenyl)thiomorpholine;N-ethyl-N-propan-2-ylpropan-2-amine?
The canonical SMILES for 4-(2,6-difluoro-4-nitrophenyl)thiomorpholine;N-ethyl-N-propan-2-ylpropan-2-amine is CCN(C(C)C)C(C)C.O=[N+]([O-])c1cc(F)c(N2CCSCC2)c(F)c1.
What is the InChIKey of 4-(2,6-difluoro-4-nitrophenyl)thiomorpholine;N-ethyl-N-propan-2-ylpropan-2-amine?
The InChIKey is HTRIJDOYHNKPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2N2O2S.C8H19N/c11-8-5-7(14(15)16)6-9(12)10(8)13-1-3-17-4-2-13;1-6-9(7(2)3)8(4)5/h5-6H,1-4H2;7-8H,6H2,1-5H3.
What are the key properties of 4-(2,6-difluoro-4-nitrophenyl)thiomorpholine;N-ethyl-N-propan-2-ylpropan-2-amine?
4-(2,6-difluoro-4-nitrophenyl)thiomorpholine;N-ethyl-N-propan-2-ylpropan-2-amine has a molecular weight of 389.51 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-difluoro-4-nitrophenyl)thiomorpholine;N-ethyl-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 166748432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).