(1R)-1-(5-fluoro-2-nitrophenyl)-4-methylpentan-1-amine;hydrochloride

C12H18ClFN2O2 — CID 171206039

IUPAC(1R)-1-(5-fluoro-2-nitrophenyl)-4-methylpentan-1-amine;hydrochloride
SMILESCC(C)CC[C@@H](N)c1cc(F)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C12H17FN2O2.ClH/c1-8(2)3-5-11(14)10-7-9(13)4-6-12(10)15(16)17;/h4,6-8,11H,3,5,14H2,1-2H3;1H/t11-;/m1./s1
InChIKeyWKDRJHQCIKIPOD-RFVHGSKJSA-N
MW276.74 g/mol
LogP3.59
Rot. Bonds5

About (1R)-1-(5-fluoro-2-nitrophenyl)-4-methylpentan-1-amine;hydrochloride

(1R)-1-(5-fluoro-2-nitrophenyl)-4-methylpentan-1-amine;hydrochloride (PubChem CID 171206039) has the molecular formula C12H18ClFN2O2 and a molecular weight of 276.74 g/mol. Its IUPAC name is (1R)-1-(5-fluoro-2-nitrophenyl)-4-methylpentan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(5-fluoro-2-nitrophenyl)-4-methylpentan-1-amine;hydrochloride
PubChem CID171206039
Molecular FormulaC12H18ClFN2O2
Molecular Weight276.74 g/mol
Exact Mass276.10
IUPAC Name(1R)-1-(5-fluoro-2-nitrophenyl)-4-methylpentan-1-amine;hydrochloride
SMILESCC(C)CC[C@@H](N)c1cc(F)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C12H17FN2O2.ClH/c1-8(2)3-5-11(14)10-7-9(13)4-6-12(10)15(16)17;/h4,6-8,11H,3,5,14H2,1-2H3;1H/t11-;/m1./s1
InChIKeyWKDRJHQCIKIPOD-RFVHGSKJSA-N
XLogP3.59
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.74
LogP ≤ 53.59
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

(1S)-1-(4-fluoro-2-nitrophenyl)-4-methylpentan-1-amine
CID 171225670
3-[(1R)-1-amino-4-methylpentyl]-4-nitrophenol;hydrochloride
CID 171206473
(1S,2R)-1-amino-1-(5-fluoro-2-nitrophenyl)-5-methylhexan-2-ol
CID 171268403
(4S)-4-amino-4-(5-fluoro-2-nitrophenyl)butan-1-ol
CID 171225623
(1R)-1-(5-fluoro-2-nitrophenyl)pentane-1,5-diamine
CID 171205999
(1R)-3,3-difluoro-1-(5-fluoro-2-nitrophenyl)propan-1-amine;hydrochloride
CID 171313687
2-amino-2-(5-fluoro-2-nitrophenyl)ethanol
CID 77129849
(1S)-1-(5-fluoro-2-nitrophenyl)-2-methylbutan-1-amine;hydrochloride
CID 171225614
(1S)-2,2-difluoro-1-(5-fluoro-2-nitrophenyl)ethanamine;hydrochloride
CID 171248349
(1R)-1-(2-chloro-5-fluorophenyl)-4-methylpentan-1-amine
CID 171204639
(1S)-1-(5-fluoro-2-nitrophenyl)-2,2-dimethylpropan-1-amine
CID 131466473
(1S)-3-fluoro-1-(4-fluoro-2-nitrophenyl)propan-1-amine
CID 171225652

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(5-fluoro-2-nitrophenyl)-4-methylpentan-1-amine;hydrochloride?
The IUPAC name of (1R)-1-(5-fluoro-2-nitrophenyl)-4-methylpentan-1-amine;hydrochloride (CID 171206039) is (1R)-1-(5-fluoro-2-nitrophenyl)-4-methylpentan-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-(5-fluoro-2-nitrophenyl)-4-methylpentan-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-(5-fluoro-2-nitrophenyl)-4-methylpentan-1-amine;hydrochloride is CC(C)CC[C@@H](N)c1cc(F)ccc1[N+](=O)[O-].Cl.
What is the InChIKey of (1R)-1-(5-fluoro-2-nitrophenyl)-4-methylpentan-1-amine;hydrochloride?
The InChIKey is WKDRJHQCIKIPOD-RFVHGSKJSA-N. The full InChI is InChI=1S/C12H17FN2O2.ClH/c1-8(2)3-5-11(14)10-7-9(13)4-6-12(10)15(16)17;/h4,6-8,11H,3,5,14H2,1-2H3;1H/t11-;/m1./s1.
What are the key properties of (1R)-1-(5-fluoro-2-nitrophenyl)-4-methylpentan-1-amine;hydrochloride?
(1R)-1-(5-fluoro-2-nitrophenyl)-4-methylpentan-1-amine;hydrochloride has a molecular weight of 276.74 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(5-fluoro-2-nitrophenyl)-4-methylpentan-1-amine;hydrochloride is sourced from PubChem (CID 171206039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).