1-ethyl-N-(2-fluoro-4-nitrophenyl)azepan-4-amine

C14H20FN3O2 — CID 65073343

IUPAC1-ethyl-N-(2-fluoro-4-nitrophenyl)azepan-4-amine
SMILESCCN1CCCC(Nc2ccc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C14H20FN3O2/c1-2-17-8-3-4-11(7-9-17)16-14-6-5-12(18(19)20)10-13(14)15/h5-6,10-11,16H,2-4,7-9H2,1H3
InChIKeyMQEMDPVQCSHQOT-UHFFFAOYSA-N
MW281.33 g/mol
LogP3.02
Rot. Bonds4

About 1-ethyl-N-(2-fluoro-4-nitrophenyl)azepan-4-amine

1-ethyl-N-(2-fluoro-4-nitrophenyl)azepan-4-amine (PubChem CID 65073343) has the molecular formula C14H20FN3O2 and a molecular weight of 281.33 g/mol. Its IUPAC name is 1-ethyl-N-(2-fluoro-4-nitrophenyl)azepan-4-amine.

Molecular Properties

Compound Name1-ethyl-N-(2-fluoro-4-nitrophenyl)azepan-4-amine
PubChem CID65073343
Molecular FormulaC14H20FN3O2
Molecular Weight281.33 g/mol
Exact Mass281.15
IUPAC Name1-ethyl-N-(2-fluoro-4-nitrophenyl)azepan-4-amine
SMILESCCN1CCCC(Nc2ccc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C14H20FN3O2/c1-2-17-8-3-4-11(7-9-17)16-14-6-5-12(18(19)20)10-13(14)15/h5-6,10-11,16H,2-4,7-9H2,1H3
InChIKeyMQEMDPVQCSHQOT-UHFFFAOYSA-N
XLogP3.02
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 53.02
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

4-ethyl-N-(2-fluoro-4-nitrophenyl)cycloheptan-1-amine
CID 65083703
2-[(1-ethylpiperidin-3-yl)amino]-5-nitrobenzonitrile
CID 61171760
1-ethyl-N-(4-fluoro-2-methylphenyl)azepan-4-amine
CID 65072745
N-(5-bromo-2-fluorophenyl)-1-ethylazepan-4-amine
CID 65074592
3-[(1-ethylazepan-4-yl)amino]-4-fluorobenzoic acid
CID 65074475
1-ethyl-N-(2,4,5-trifluorophenyl)piperidin-4-amine
CID 62816568
N-(3-bromo-4-nitrophenyl)-1-ethylazepan-4-amine
CID 82864140
N-(4-chloro-5-fluoro-2-nitrophenyl)-1-ethylpiperidin-4-amine
CID 66077000
2-fluoro-N-(3-methoxycyclopentyl)-4-nitroaniline
CID 103082166
1-ethyl-N-(4-iodo-2-nitrophenyl)piperidin-4-amine
CID 60970857
1-ethyl-N-(4-fluoro-3-nitrophenyl)piperidin-4-amine
CID 43719257
N-(2-ethoxy-4-fluorophenyl)-1-ethylazepan-4-amine
CID 65074721

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(2-fluoro-4-nitrophenyl)azepan-4-amine?
The IUPAC name of 1-ethyl-N-(2-fluoro-4-nitrophenyl)azepan-4-amine (CID 65073343) is 1-ethyl-N-(2-fluoro-4-nitrophenyl)azepan-4-amine.
What is the SMILES notation for 1-ethyl-N-(2-fluoro-4-nitrophenyl)azepan-4-amine?
The canonical SMILES for 1-ethyl-N-(2-fluoro-4-nitrophenyl)azepan-4-amine is CCN1CCCC(Nc2ccc([N+](=O)[O-])cc2F)CC1.
What is the InChIKey of 1-ethyl-N-(2-fluoro-4-nitrophenyl)azepan-4-amine?
The InChIKey is MQEMDPVQCSHQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O2/c1-2-17-8-3-4-11(7-9-17)16-14-6-5-12(18(19)20)10-13(14)15/h5-6,10-11,16H,2-4,7-9H2,1H3.
What are the key properties of 1-ethyl-N-(2-fluoro-4-nitrophenyl)azepan-4-amine?
1-ethyl-N-(2-fluoro-4-nitrophenyl)azepan-4-amine has a molecular weight of 281.33 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(2-fluoro-4-nitrophenyl)azepan-4-amine is sourced from PubChem (CID 65073343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).