(1S)-1-(4-fluoro-2-nitrophenyl)-4-methylpentan-1-amine

C12H17FN2O2 — CID 171225670

IUPAC(1S)-1-(4-fluoro-2-nitrophenyl)-4-methylpentan-1-amine
SMILESCC(C)CC[C@H](N)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17FN2O2/c1-8(2)3-6-11(14)10-5-4-9(13)7-12(10)15(16)17/h4-5,7-8,11H,3,6,14H2,1-2H3/t11-/m0/s1
InChIKeyOTALWTJNGFMDEZ-NSHDSACASA-N
MW240.28 g/mol
LogP3.17
Rot. Bonds5

About (1S)-1-(4-fluoro-2-nitrophenyl)-4-methylpentan-1-amine

(1S)-1-(4-fluoro-2-nitrophenyl)-4-methylpentan-1-amine (PubChem CID 171225670) has the molecular formula C12H17FN2O2 and a molecular weight of 240.28 g/mol. Its IUPAC name is (1S)-1-(4-fluoro-2-nitrophenyl)-4-methylpentan-1-amine.

Molecular Properties

Compound Name(1S)-1-(4-fluoro-2-nitrophenyl)-4-methylpentan-1-amine
PubChem CID171225670
Molecular FormulaC12H17FN2O2
Molecular Weight240.28 g/mol
Exact Mass240.13
IUPAC Name(1S)-1-(4-fluoro-2-nitrophenyl)-4-methylpentan-1-amine
SMILESCC(C)CC[C@H](N)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17FN2O2/c1-8(2)3-6-11(14)10-5-4-9(13)7-12(10)15(16)17/h4-5,7-8,11H,3,6,14H2,1-2H3/t11-/m0/s1
InChIKeyOTALWTJNGFMDEZ-NSHDSACASA-N
XLogP3.17
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 53.17
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

(1R)-1-(5-fluoro-2-nitrophenyl)-4-methylpentan-1-amine;hydrochloride
CID 171206039
(1S)-3-fluoro-1-(4-fluoro-2-nitrophenyl)propan-1-amine
CID 171225652
(1R)-1-(4-fluoro-2-nitrophenyl)hexan-1-amine
CID 171206065
(1R)-1-(4-fluoro-2-nitrophenyl)propan-1-amine
CID 131159061
(1R)-1-(4-fluoro-2-nitrophenyl)pentane-1,5-diamine
CID 171206054
ethyl (3R)-3-amino-3-(4-fluoro-2-nitrophenyl)propanoate
CID 171206098
(1S)-1-(2,4-difluorophenyl)-4-methylpentan-1-amine
CID 28780270
(1S,2R)-1-amino-1-(5-fluoro-2-nitrophenyl)-5-methylhexan-2-ol
CID 171268403
(1R,2S)-1-amino-1-(4-fluoro-2-nitrophenyl)-3-methylbutan-2-ol
CID 171262745
4-fluoro-N-(5-methylhexan-2-yl)-2-nitroaniline
CID 43685298
3-[(1R)-1-amino-4-methylpentyl]-4-nitrophenol;hydrochloride
CID 171206473
(1R)-1-(2-chloro-5-fluorophenyl)-4-methylpentan-1-amine
CID 171204639

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-fluoro-2-nitrophenyl)-4-methylpentan-1-amine?
The IUPAC name of (1S)-1-(4-fluoro-2-nitrophenyl)-4-methylpentan-1-amine (CID 171225670) is (1S)-1-(4-fluoro-2-nitrophenyl)-4-methylpentan-1-amine.
What is the SMILES notation for (1S)-1-(4-fluoro-2-nitrophenyl)-4-methylpentan-1-amine?
The canonical SMILES for (1S)-1-(4-fluoro-2-nitrophenyl)-4-methylpentan-1-amine is CC(C)CC[C@H](N)c1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of (1S)-1-(4-fluoro-2-nitrophenyl)-4-methylpentan-1-amine?
The InChIKey is OTALWTJNGFMDEZ-NSHDSACASA-N. The full InChI is InChI=1S/C12H17FN2O2/c1-8(2)3-6-11(14)10-5-4-9(13)7-12(10)15(16)17/h4-5,7-8,11H,3,6,14H2,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-1-(4-fluoro-2-nitrophenyl)-4-methylpentan-1-amine?
(1S)-1-(4-fluoro-2-nitrophenyl)-4-methylpentan-1-amine has a molecular weight of 240.28 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-fluoro-2-nitrophenyl)-4-methylpentan-1-amine is sourced from PubChem (CID 171225670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).