N-cyclopropyl-3-fluoro-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline

C14H18FN3O2 — CID 106600163

IUPACN-cyclopropyl-3-fluoro-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline
SMILESO=[N+]([O-])c1c(F)cccc1N(CC1CCCN1)C1CC1
InChIInChI=1S/C14H18FN3O2/c15-12-4-1-5-13(14(12)18(19)20)17(11-6-7-11)9-10-3-2-8-16-10/h1,4-5,10-11,16H,2-3,6-9H2
InChIKeyTWJZLRFSGZIMAJ-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.45
Rot. Bonds5

About N-cyclopropyl-3-fluoro-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline

N-cyclopropyl-3-fluoro-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline (PubChem CID 106600163) has the molecular formula C14H18FN3O2 and a molecular weight of 279.31 g/mol. Its IUPAC name is N-cyclopropyl-3-fluoro-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline.

Molecular Properties

Compound NameN-cyclopropyl-3-fluoro-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline
PubChem CID106600163
Molecular FormulaC14H18FN3O2
Molecular Weight279.31 g/mol
Exact Mass279.14
IUPAC NameN-cyclopropyl-3-fluoro-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline
SMILESO=[N+]([O-])c1c(F)cccc1N(CC1CCCN1)C1CC1
InChIInChI=1S/C14H18FN3O2/c15-12-4-1-5-13(14(12)18(19)20)17(11-6-7-11)9-10-3-2-8-16-10/h1,4-5,10-11,16H,2-3,6-9H2
InChIKeyTWJZLRFSGZIMAJ-UHFFFAOYSA-N
XLogP2.45
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.45
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

N-ethyl-3-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106641710
N-cyclopropyl-5-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106641136
N-cyclopropyl-3-fluoro-N-(3-methylbutyl)-2-nitroaniline
CID 78991405
N-cyclopropyl-2-iodo-4-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106640984
2-bromo-N-cyclopropyl-4-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106640951
N-cyclopropyl-2-methyl-5-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106641222
N-cyclopropyl-2-methyl-6-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106641053
ethyl 2-(N-cyclopropyl-3-fluoro-2-nitroanilino)acetate
CID 62007053
4-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]-3-fluorobenzonitrile
CID 106600255
N-cyclopropyl-4-nitro-N-(pyrrolidin-2-ylmethyl)pyridin-2-amine
CID 106600259
N-ethyl-3-methoxy-2-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106641581
N-cyclopropyl-2,6-difluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106599513

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-fluoro-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline?
The IUPAC name of N-cyclopropyl-3-fluoro-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline (CID 106600163) is N-cyclopropyl-3-fluoro-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline.
What is the SMILES notation for N-cyclopropyl-3-fluoro-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline?
The canonical SMILES for N-cyclopropyl-3-fluoro-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline is O=[N+]([O-])c1c(F)cccc1N(CC1CCCN1)C1CC1.
What is the InChIKey of N-cyclopropyl-3-fluoro-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline?
The InChIKey is TWJZLRFSGZIMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2/c15-12-4-1-5-13(14(12)18(19)20)17(11-6-7-11)9-10-3-2-8-16-10/h1,4-5,10-11,16H,2-3,6-9H2.
What are the key properties of N-cyclopropyl-3-fluoro-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline?
N-cyclopropyl-3-fluoro-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline has a molecular weight of 279.31 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-fluoro-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline is sourced from PubChem (CID 106600163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).