4-N-(3-fluoro-5-nitrophenyl)-5-methoxypentane-1,4-diamine

C12H18FN3O3 — CID 107334413

IUPAC4-N-(3-fluoro-5-nitrophenyl)-5-methoxypentane-1,4-diamine
SMILESCOCC(CCCN)Nc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H18FN3O3/c1-19-8-10(3-2-4-14)15-11-5-9(13)6-12(7-11)16(17)18/h5-7,10,15H,2-4,8,14H2,1H3
InChIKeyLRYNNESWFVWLIF-UHFFFAOYSA-N
MW271.29 g/mol
LogP1.90
Rot. Bonds8

About 4-N-(3-fluoro-5-nitrophenyl)-5-methoxypentane-1,4-diamine

4-N-(3-fluoro-5-nitrophenyl)-5-methoxypentane-1,4-diamine (PubChem CID 107334413) has the molecular formula C12H18FN3O3 and a molecular weight of 271.29 g/mol. Its IUPAC name is 4-N-(3-fluoro-5-nitrophenyl)-5-methoxypentane-1,4-diamine.

Molecular Properties

Compound Name4-N-(3-fluoro-5-nitrophenyl)-5-methoxypentane-1,4-diamine
PubChem CID107334413
Molecular FormulaC12H18FN3O3
Molecular Weight271.29 g/mol
Exact Mass271.13
IUPAC Name4-N-(3-fluoro-5-nitrophenyl)-5-methoxypentane-1,4-diamine
SMILESCOCC(CCCN)Nc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H18FN3O3/c1-19-8-10(3-2-4-14)15-11-5-9(13)6-12(7-11)16(17)18/h5-7,10,15H,2-4,8,14H2,1H3
InChIKeyLRYNNESWFVWLIF-UHFFFAOYSA-N
XLogP1.90
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-fluoro-5-nitro-N-pentan-3-ylaniline
CID 60875735
4-N-(4-fluorophenyl)-5-methoxypentane-1,4-diamine
CID 103387248
4-N-(2-fluoro-6-nitrophenyl)-5-methoxypentane-1,4-diamine
CID 103390453
N-(2,6-dimethylheptan-4-yl)-3-fluoro-5-nitroaniline
CID 107334601
methyl 2-(3-fluoro-5-nitroanilino)propanoate
CID 60875357
methyl 2-(3-fluoro-5-nitroanilino)-3-hydroxypropanoate
CID 62004729
4-methoxy-3-(3-methyl-5-nitroanilino)butan-1-ol
CID 106157996
3-fluoro-5-nitro-N-pentan-2-ylaniline
CID 60876122
3-fluoro-N-(3-methylpentan-2-yl)-5-nitroaniline
CID 54950300
5-methoxy-4-N-[2-(4-nitrophenyl)ethyl]pentane-1,4-diamine
CID 103389472
3-fluoro-N-(4-methylpentan-2-yl)-5-nitroaniline
CID 60877643
4-(3-fluoro-5-nitrophenyl)-1-methoxy-N-propylbutan-2-amine
CID 115980842

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-fluoro-5-nitrophenyl)-5-methoxypentane-1,4-diamine?
The IUPAC name of 4-N-(3-fluoro-5-nitrophenyl)-5-methoxypentane-1,4-diamine (CID 107334413) is 4-N-(3-fluoro-5-nitrophenyl)-5-methoxypentane-1,4-diamine.
What is the SMILES notation for 4-N-(3-fluoro-5-nitrophenyl)-5-methoxypentane-1,4-diamine?
The canonical SMILES for 4-N-(3-fluoro-5-nitrophenyl)-5-methoxypentane-1,4-diamine is COCC(CCCN)Nc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-N-(3-fluoro-5-nitrophenyl)-5-methoxypentane-1,4-diamine?
The InChIKey is LRYNNESWFVWLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O3/c1-19-8-10(3-2-4-14)15-11-5-9(13)6-12(7-11)16(17)18/h5-7,10,15H,2-4,8,14H2,1H3.
What are the key properties of 4-N-(3-fluoro-5-nitrophenyl)-5-methoxypentane-1,4-diamine?
4-N-(3-fluoro-5-nitrophenyl)-5-methoxypentane-1,4-diamine has a molecular weight of 271.29 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-fluoro-5-nitrophenyl)-5-methoxypentane-1,4-diamine is sourced from PubChem (CID 107334413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).