1-(5-fluoro-2-nitrophenyl)-N,4,4-trimethylpentan-3-amine

C14H21FN2O2 — CID 54891057

IUPAC1-(5-fluoro-2-nitrophenyl)-N,4,4-trimethylpentan-3-amine
SMILESCNC(CCc1cc(F)ccc1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C14H21FN2O2/c1-14(2,3)13(16-4)8-5-10-9-11(15)6-7-12(10)17(18)19/h6-7,9,13,16H,5,8H2,1-4H3
InChIKeyMMOPUHUOWVOKOP-UHFFFAOYSA-N
MW268.33 g/mol
LogP3.30
Rot. Bonds5

About 1-(5-fluoro-2-nitrophenyl)-N,4,4-trimethylpentan-3-amine

1-(5-fluoro-2-nitrophenyl)-N,4,4-trimethylpentan-3-amine (PubChem CID 54891057) has the molecular formula C14H21FN2O2 and a molecular weight of 268.33 g/mol. Its IUPAC name is 1-(5-fluoro-2-nitrophenyl)-N,4,4-trimethylpentan-3-amine.

Molecular Properties

Compound Name1-(5-fluoro-2-nitrophenyl)-N,4,4-trimethylpentan-3-amine
PubChem CID54891057
Molecular FormulaC14H21FN2O2
Molecular Weight268.33 g/mol
Exact Mass268.16
IUPAC Name1-(5-fluoro-2-nitrophenyl)-N,4,4-trimethylpentan-3-amine
SMILESCNC(CCc1cc(F)ccc1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C14H21FN2O2/c1-14(2,3)13(16-4)8-5-10-9-11(15)6-7-12(10)17(18)19/h6-7,9,13,16H,5,8H2,1-4H3
InChIKeyMMOPUHUOWVOKOP-UHFFFAOYSA-N
XLogP3.30
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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-(5-fluoro-2-nitrophenyl)-4,4-dimethyl-N-propylpentan-3-amine
CID 60995850
1-(5-fluoro-2-nitrophenyl)-4-methylpentan-3-amine
CID 43443720
1-(5-fluoro-2-nitrophenyl)-N-methylpropan-2-amine
CID 63199917
2-(3-chlorohexyl)-4-fluoro-1-nitrobenzene
CID 55135169
N-ethyl-4-(5-fluoro-2-nitrophenyl)-1-methoxybutan-2-amine
CID 62320198
N-[(5-fluoro-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 43443500
1-(5-bromo-2-nitrophenyl)-N,3,3-trimethylbutan-2-amine
CID 65342234
4-fluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline
CID 43443560
3-[(5-fluoro-2-nitrophenyl)methyl]-N-methylpentan-2-amine
CID 54897368
3-[(5-fluoro-2-nitrophenyl)methylamino]-4-methylpentan-1-ol
CID 104892104
2-(3-chloropropyl)-4-fluoro-1-nitrobenzene
CID 118818885
3-(5-fluoro-2-nitrophenyl)propan-1-amine
CID 43445800

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-nitrophenyl)-N,4,4-trimethylpentan-3-amine?
The IUPAC name of 1-(5-fluoro-2-nitrophenyl)-N,4,4-trimethylpentan-3-amine (CID 54891057) is 1-(5-fluoro-2-nitrophenyl)-N,4,4-trimethylpentan-3-amine.
What is the SMILES notation for 1-(5-fluoro-2-nitrophenyl)-N,4,4-trimethylpentan-3-amine?
The canonical SMILES for 1-(5-fluoro-2-nitrophenyl)-N,4,4-trimethylpentan-3-amine is CNC(CCc1cc(F)ccc1[N+](=O)[O-])C(C)(C)C.
What is the InChIKey of 1-(5-fluoro-2-nitrophenyl)-N,4,4-trimethylpentan-3-amine?
The InChIKey is MMOPUHUOWVOKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O2/c1-14(2,3)13(16-4)8-5-10-9-11(15)6-7-12(10)17(18)19/h6-7,9,13,16H,5,8H2,1-4H3.
What are the key properties of 1-(5-fluoro-2-nitrophenyl)-N,4,4-trimethylpentan-3-amine?
1-(5-fluoro-2-nitrophenyl)-N,4,4-trimethylpentan-3-amine has a molecular weight of 268.33 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-nitrophenyl)-N,4,4-trimethylpentan-3-amine is sourced from PubChem (CID 54891057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).