1-(2-fluoro-3-nitrophenyl)-N,5-dimethylhexan-3-amine

C14H21FN2O2 — CID 107350066

IUPAC1-(2-fluoro-3-nitrophenyl)-N,5-dimethylhexan-3-amine
SMILESCNC(CCc1cccc([N+](=O)[O-])c1F)CC(C)C
InChIInChI=1S/C14H21FN2O2/c1-10(2)9-12(16-3)8-7-11-5-4-6-13(14(11)15)17(18)19/h4-6,10,12,16H,7-9H2,1-3H3
InChIKeyYIVBGLSEZKGKLJ-UHFFFAOYSA-N
MW268.33 g/mol
LogP3.30
Rot. Bonds7

About 1-(2-fluoro-3-nitrophenyl)-N,5-dimethylhexan-3-amine

1-(2-fluoro-3-nitrophenyl)-N,5-dimethylhexan-3-amine (PubChem CID 107350066) has the molecular formula C14H21FN2O2 and a molecular weight of 268.33 g/mol. Its IUPAC name is 1-(2-fluoro-3-nitrophenyl)-N,5-dimethylhexan-3-amine.

Molecular Properties

Compound Name1-(2-fluoro-3-nitrophenyl)-N,5-dimethylhexan-3-amine
PubChem CID107350066
Molecular FormulaC14H21FN2O2
Molecular Weight268.33 g/mol
Exact Mass268.16
IUPAC Name1-(2-fluoro-3-nitrophenyl)-N,5-dimethylhexan-3-amine
SMILESCNC(CCc1cccc([N+](=O)[O-])c1F)CC(C)C
InChIInChI=1S/C14H21FN2O2/c1-10(2)9-12(16-3)8-7-11-5-4-6-13(14(11)15)17(18)19/h4-6,10,12,16H,7-9H2,1-3H3
InChIKeyYIVBGLSEZKGKLJ-UHFFFAOYSA-N
XLogP3.30
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 53.30
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-cyclopropyl-3-(2-fluoro-3-nitrophenyl)-N-methylpropan-1-amine
CID 107350060
N-ethyl-4-(2-fluoro-3-nitrophenyl)-1-methoxybutan-2-amine
CID 107350053
3-[(2-fluoro-3-nitrophenyl)methyl]-N,4-dimethylpentan-2-amine
CID 107350057
1-(2-fluoro-3-nitrophenyl)-N,2-dimethylpentan-3-amine
CID 107350063
2-[(2-fluoro-3-nitrophenyl)methylamino]propan-1-ol
CID 107348946
1-(3-chloro-3-phenylpropyl)-2-fluoro-3-nitrobenzene
CID 107350532
1-(bromomethyl)-2-fluoro-3-nitrobenzene
CID 59139151
N,5-dimethyl-1-(2-nitrophenyl)hexan-2-amine
CID 61078044
1-(3-chloro-3-cyclopropylpropyl)-2-fluoro-3-nitrobenzene
CID 107350564
N,4-dimethyl-1-(2-nitrophenyl)pentan-3-amine
CID 54891644
3-[(2-fluoro-3-nitrophenyl)methylamino]-3-methylbutan-2-ol
CID 107349471
3-[(2-fluoro-3-nitrophenyl)methylsulfanyl]butan-1-ol
CID 107349727

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-3-nitrophenyl)-N,5-dimethylhexan-3-amine?
The IUPAC name of 1-(2-fluoro-3-nitrophenyl)-N,5-dimethylhexan-3-amine (CID 107350066) is 1-(2-fluoro-3-nitrophenyl)-N,5-dimethylhexan-3-amine.
What is the SMILES notation for 1-(2-fluoro-3-nitrophenyl)-N,5-dimethylhexan-3-amine?
The canonical SMILES for 1-(2-fluoro-3-nitrophenyl)-N,5-dimethylhexan-3-amine is CNC(CCc1cccc([N+](=O)[O-])c1F)CC(C)C.
What is the InChIKey of 1-(2-fluoro-3-nitrophenyl)-N,5-dimethylhexan-3-amine?
The InChIKey is YIVBGLSEZKGKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O2/c1-10(2)9-12(16-3)8-7-11-5-4-6-13(14(11)15)17(18)19/h4-6,10,12,16H,7-9H2,1-3H3.
What are the key properties of 1-(2-fluoro-3-nitrophenyl)-N,5-dimethylhexan-3-amine?
1-(2-fluoro-3-nitrophenyl)-N,5-dimethylhexan-3-amine has a molecular weight of 268.33 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-3-nitrophenyl)-N,5-dimethylhexan-3-amine is sourced from PubChem (CID 107350066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).