5-bromo-4-fluoro-2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline

C14H19BrFN3O2 — CID 106619089

IUPAC5-bromo-4-fluoro-2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline
SMILESCC(C)N(CC1CCCN1)c1cc(Br)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19BrFN3O2/c1-9(2)18(8-10-4-3-5-17-10)13-6-11(15)12(16)7-14(13)19(20)21/h6-7,9-10,17H,3-5,8H2,1-2H3
InChIKeyRIFRWPPKAUGGCT-UHFFFAOYSA-N
MW360.23 g/mol
LogP3.46
Rot. Bonds5

About 5-bromo-4-fluoro-2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline

5-bromo-4-fluoro-2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline (PubChem CID 106619089) has the molecular formula C14H19BrFN3O2 and a molecular weight of 360.23 g/mol. Its IUPAC name is 5-bromo-4-fluoro-2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline.

Molecular Properties

Compound Name5-bromo-4-fluoro-2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline
PubChem CID106619089
Molecular FormulaC14H19BrFN3O2
Molecular Weight360.23 g/mol
Exact Mass359.06
IUPAC Name5-bromo-4-fluoro-2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline
SMILESCC(C)N(CC1CCCN1)c1cc(Br)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19BrFN3O2/c1-9(2)18(8-10-4-3-5-17-10)13-6-11(15)12(16)7-14(13)19(20)21/h6-7,9-10,17H,3-5,8H2,1-2H3
InChIKeyRIFRWPPKAUGGCT-UHFFFAOYSA-N
XLogP3.46
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.23
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

5-bromo-2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619071
2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619014
4-bromo-N-ethyl-5-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106641602
4-methyl-N-(2-methylpropyl)-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline
CID 106620616
2-methyl-4-nitro-N-(piperidin-2-ylmethyl)-N-propan-2-ylaniline
CID 106641300
N-[1-(3-bromo-4-fluorophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)propan-2-amine
CID 106603186
4-bromo-5-fluoro-N-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
CID 79719439
5-bromo-2-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylaniline
CID 106643222
N-(5-bromo-4-fluoro-2-nitrophenyl)-2-methylpiperidin-3-amine
CID 114695324
N-[(5-fluoro-2-nitrophenyl)methyl]-N-methyl-1-pyrrolidin-2-ylmethanamine
CID 106614171
5-fluoro-N-methyl-2-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106642153
2-bromo-3-fluoro-4-[piperidin-2-ylmethyl(propan-2-yl)amino]benzonitrile
CID 107537807

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-fluoro-2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline?
The IUPAC name of 5-bromo-4-fluoro-2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline (CID 106619089) is 5-bromo-4-fluoro-2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline.
What is the SMILES notation for 5-bromo-4-fluoro-2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline?
The canonical SMILES for 5-bromo-4-fluoro-2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline is CC(C)N(CC1CCCN1)c1cc(Br)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-4-fluoro-2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline?
The InChIKey is RIFRWPPKAUGGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFN3O2/c1-9(2)18(8-10-4-3-5-17-10)13-6-11(15)12(16)7-14(13)19(20)21/h6-7,9-10,17H,3-5,8H2,1-2H3.
What are the key properties of 5-bromo-4-fluoro-2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline?
5-bromo-4-fluoro-2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline has a molecular weight of 360.23 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-fluoro-2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline is sourced from PubChem (CID 106619089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).