1-[3-(5-fluoro-4-iodo-2-nitrophenoxy)cyclobutyl]-N-methylmethanamine

C12H14FIN2O3 — CID 66100307

IUPAC1-[3-(5-fluoro-4-iodo-2-nitrophenoxy)cyclobutyl]-N-methylmethanamine
SMILESCNCC1CC(Oc2cc(F)c(I)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H14FIN2O3/c1-15-6-7-2-8(3-7)19-12-4-9(13)10(14)5-11(12)16(17)18/h4-5,7-8,15H,2-3,6H2,1H3
InChIKeyXVXVFDHGFMMAJC-UHFFFAOYSA-N
MW380.16 g/mol
LogP2.72
Rot. Bonds5

About 1-[3-(5-fluoro-4-iodo-2-nitrophenoxy)cyclobutyl]-N-methylmethanamine

1-[3-(5-fluoro-4-iodo-2-nitrophenoxy)cyclobutyl]-N-methylmethanamine (PubChem CID 66100307) has the molecular formula C12H14FIN2O3 and a molecular weight of 380.16 g/mol. Its IUPAC name is 1-[3-(5-fluoro-4-iodo-2-nitrophenoxy)cyclobutyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-(5-fluoro-4-iodo-2-nitrophenoxy)cyclobutyl]-N-methylmethanamine
PubChem CID66100307
Molecular FormulaC12H14FIN2O3
Molecular Weight380.16 g/mol
Exact Mass380.00
IUPAC Name1-[3-(5-fluoro-4-iodo-2-nitrophenoxy)cyclobutyl]-N-methylmethanamine
SMILESCNCC1CC(Oc2cc(F)c(I)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H14FIN2O3/c1-15-6-7-2-8(3-7)19-12-4-9(13)10(14)5-11(12)16(17)18/h4-5,7-8,15H,2-3,6H2,1H3
InChIKeyXVXVFDHGFMMAJC-UHFFFAOYSA-N
XLogP2.72
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.16
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

3-[3-(methylaminomethyl)cyclobutyl]oxy-4-nitrobenzamide
CID 82988322
N-methyl-1-[3-[(5-methyl-4-nitro-2-pyridinyl)oxy]cyclobutyl]methanamine
CID 83271843
N-cyclopropyl-5-fluoro-4-iodo-2-nitroaniline
CID 66100425
O-(5-fluoro-4-iodo-2-nitrophenyl)hydroxylamine
CID 79427039
3-(4-chloro-5-fluoro-2-nitrophenoxy)cyclobutan-1-amine
CID 66077267
1-cyclopropyloxy-4-ethyl-5-fluoro-2-nitrobenzene
CID 159333833
4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]cyclohexan-1-ol
CID 106130136
N-methyl-1-[3-(3-methyl-5-nitrophenoxy)cyclobutyl]methanamine
CID 112649718
5-fluoro-4-iodo-N-methyl-2-nitroaniline
CID 66100620
3-(4,5-difluoro-2-nitrophenoxy)azetidine
CID 139591719
1-[3-(3-ethoxy-5-nitrophenoxy)cyclobutyl]-N-methylmethanamine
CID 80743587
[4-(4-fluoro-5-methyl-2-nitrophenoxy)cyclohexyl]methanol
CID 106825684

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-fluoro-4-iodo-2-nitrophenoxy)cyclobutyl]-N-methylmethanamine?
The IUPAC name of 1-[3-(5-fluoro-4-iodo-2-nitrophenoxy)cyclobutyl]-N-methylmethanamine (CID 66100307) is 1-[3-(5-fluoro-4-iodo-2-nitrophenoxy)cyclobutyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-(5-fluoro-4-iodo-2-nitrophenoxy)cyclobutyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-(5-fluoro-4-iodo-2-nitrophenoxy)cyclobutyl]-N-methylmethanamine is CNCC1CC(Oc2cc(F)c(I)cc2[N+](=O)[O-])C1.
What is the InChIKey of 1-[3-(5-fluoro-4-iodo-2-nitrophenoxy)cyclobutyl]-N-methylmethanamine?
The InChIKey is XVXVFDHGFMMAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FIN2O3/c1-15-6-7-2-8(3-7)19-12-4-9(13)10(14)5-11(12)16(17)18/h4-5,7-8,15H,2-3,6H2,1H3.
What are the key properties of 1-[3-(5-fluoro-4-iodo-2-nitrophenoxy)cyclobutyl]-N-methylmethanamine?
1-[3-(5-fluoro-4-iodo-2-nitrophenoxy)cyclobutyl]-N-methylmethanamine has a molecular weight of 380.16 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-fluoro-4-iodo-2-nitrophenoxy)cyclobutyl]-N-methylmethanamine is sourced from PubChem (CID 66100307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).