N-(2-fluoro-6-nitrophenyl)-N-propylazetidin-3-amine

C12H16FN3O2 — CID 112740791

IUPACN-(2-fluoro-6-nitrophenyl)-N-propylazetidin-3-amine
SMILESCCCN(c1c(F)cccc1[N+](=O)[O-])C1CNC1
InChIInChI=1S/C12H16FN3O2/c1-2-6-15(9-7-14-8-9)12-10(13)4-3-5-11(12)16(17)18/h3-5,9,14H,2,6-8H2,1H3
InChIKeyMZNSYZDKJNSEDK-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.92
Rot. Bonds5

About N-(2-fluoro-6-nitrophenyl)-N-propylazetidin-3-amine

N-(2-fluoro-6-nitrophenyl)-N-propylazetidin-3-amine (PubChem CID 112740791) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is N-(2-fluoro-6-nitrophenyl)-N-propylazetidin-3-amine.

Molecular Properties

Compound NameN-(2-fluoro-6-nitrophenyl)-N-propylazetidin-3-amine
PubChem CID112740791
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC NameN-(2-fluoro-6-nitrophenyl)-N-propylazetidin-3-amine
SMILESCCCN(c1c(F)cccc1[N+](=O)[O-])C1CNC1
InChIInChI=1S/C12H16FN3O2/c1-2-6-15(9-7-14-8-9)12-10(13)4-3-5-11(12)16(17)18/h3-5,9,14H,2,6-8H2,1H3
InChIKeyMZNSYZDKJNSEDK-UHFFFAOYSA-N
XLogP1.92
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.92
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-(3-fluoro-2-nitrophenyl)-N-propylazetidin-3-amine
CID 66215143
N-(2,3-difluoro-6-nitrophenyl)-N-ethylazetidin-3-amine
CID 66181559
N-(4-methyl-3-nitrophenyl)-N-propylazetidin-3-amine
CID 66213724
2-[cyclopropyl(propyl)amino]-3-nitrobenzoic acid
CID 112576826
2-[azetidin-3-yl(propyl)amino]-6-fluorobenzamide
CID 79523206
N-(azetidin-3-yl)-N-ethyl-7-fluoro-5-nitroquinolin-8-amine
CID 83163760
N,2-difluoro-N-methyl-6-nitroaniline
CID 174676085
N-(azetidin-3-yl)-3-fluoro-N-propylpyridin-2-amine
CID 66216548
N-ethyl-N-(2-methyl-6-nitrophenyl)pyrrolidin-3-amine
CID 115553862
N-(azetidin-3-yl)-N-ethyl-4-nitro-1,3-benzoxazol-2-amine
CID 79881770
N-(4-chloro-5-fluoro-2-nitrophenyl)-N-ethylazetidin-3-amine
CID 66183042
N-(4-fluoro-5-methyl-2-nitrophenyl)-N-propylpiperidin-3-amine
CID 103594171

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-6-nitrophenyl)-N-propylazetidin-3-amine?
The IUPAC name of N-(2-fluoro-6-nitrophenyl)-N-propylazetidin-3-amine (CID 112740791) is N-(2-fluoro-6-nitrophenyl)-N-propylazetidin-3-amine.
What is the SMILES notation for N-(2-fluoro-6-nitrophenyl)-N-propylazetidin-3-amine?
The canonical SMILES for N-(2-fluoro-6-nitrophenyl)-N-propylazetidin-3-amine is CCCN(c1c(F)cccc1[N+](=O)[O-])C1CNC1.
What is the InChIKey of N-(2-fluoro-6-nitrophenyl)-N-propylazetidin-3-amine?
The InChIKey is MZNSYZDKJNSEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2/c1-2-6-15(9-7-14-8-9)12-10(13)4-3-5-11(12)16(17)18/h3-5,9,14H,2,6-8H2,1H3.
What are the key properties of N-(2-fluoro-6-nitrophenyl)-N-propylazetidin-3-amine?
N-(2-fluoro-6-nitrophenyl)-N-propylazetidin-3-amine has a molecular weight of 253.28 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-6-nitrophenyl)-N-propylazetidin-3-amine is sourced from PubChem (CID 112740791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).