1-(3-fluoro-5-nitrophenyl)hexan-3-amine

C12H17FN2O2 — CID 112647976

IUPAC1-(3-fluoro-5-nitrophenyl)hexan-3-amine
SMILESCCCC(N)CCc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H17FN2O2/c1-2-3-11(14)5-4-9-6-10(13)8-12(7-9)15(16)17/h6-8,11H,2-5,14H2,1H3
InChIKeyCIHUPUSXZDHWKP-UHFFFAOYSA-N
MW240.28 g/mol
LogP2.79
Rot. Bonds6

About 1-(3-fluoro-5-nitrophenyl)hexan-3-amine

1-(3-fluoro-5-nitrophenyl)hexan-3-amine (PubChem CID 112647976) has the molecular formula C12H17FN2O2 and a molecular weight of 240.28 g/mol. Its IUPAC name is 1-(3-fluoro-5-nitrophenyl)hexan-3-amine.

Molecular Properties

Compound Name1-(3-fluoro-5-nitrophenyl)hexan-3-amine
PubChem CID112647976
Molecular FormulaC12H17FN2O2
Molecular Weight240.28 g/mol
Exact Mass240.13
IUPAC Name1-(3-fluoro-5-nitrophenyl)hexan-3-amine
SMILESCCCC(N)CCc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H17FN2O2/c1-2-3-11(14)5-4-9-6-10(13)8-12(7-9)15(16)17/h6-8,11H,2-5,14H2,1H3
InChIKeyCIHUPUSXZDHWKP-UHFFFAOYSA-N
XLogP2.79
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-(3-fluoro-5-nitrophenyl)pentan-2-amine
CID 112649483
1-(3-chlorohexyl)-3-fluoro-5-nitrobenzene
CID 112649000
1-(3-fluoro-5-nitrophenyl)-4-methylpentan-3-ol
CID 112648964
4-(3-fluoro-5-nitrophenyl)-1-methoxy-N-propylbutan-2-amine
CID 115980842
1-(3-chloro-3-cyclopropylpropyl)-3-fluoro-5-nitrobenzene
CID 112649037
1-(3-chloro-2-methylbutyl)-3-fluoro-5-nitrobenzene
CID 112649007
1-(chloromethyl)-3-fluoro-5-nitrobenzene
CID 56924386
1-(3-nitrophenyl)pentan-2-amine
CID 65019651
N-[(3-fluoro-5-nitrophenyl)methyl]heptan-2-amine
CID 112646705
3-fluoro-5-nitro-N-pentan-2-ylaniline
CID 60876122
1-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-2-methylpropan-2-amine
CID 112647219
3-[(3-fluoro-5-nitrophenyl)methylsulfonyl]-2-methylpropan-1-amine
CID 112649665

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-5-nitrophenyl)hexan-3-amine?
The IUPAC name of 1-(3-fluoro-5-nitrophenyl)hexan-3-amine (CID 112647976) is 1-(3-fluoro-5-nitrophenyl)hexan-3-amine.
What is the SMILES notation for 1-(3-fluoro-5-nitrophenyl)hexan-3-amine?
The canonical SMILES for 1-(3-fluoro-5-nitrophenyl)hexan-3-amine is CCCC(N)CCc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-fluoro-5-nitrophenyl)hexan-3-amine?
The InChIKey is CIHUPUSXZDHWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2/c1-2-3-11(14)5-4-9-6-10(13)8-12(7-9)15(16)17/h6-8,11H,2-5,14H2,1H3.
What are the key properties of 1-(3-fluoro-5-nitrophenyl)hexan-3-amine?
1-(3-fluoro-5-nitrophenyl)hexan-3-amine has a molecular weight of 240.28 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-5-nitrophenyl)hexan-3-amine is sourced from PubChem (CID 112647976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).