(S)-cyclobutyl-(5-fluoro-2-nitrophenyl)methanamine;hydrochloride

C11H14ClFN2O2 — CID 171225599

IUPAC(S)-cyclobutyl-(5-fluoro-2-nitrophenyl)methanamine;hydrochloride
SMILESCl.N[C@H](c1cc(F)ccc1[N+](=O)[O-])C1CCC1
InChIInChI=1S/C11H13FN2O2.ClH/c12-8-4-5-10(14(15)16)9(6-8)11(13)7-2-1-3-7;/h4-7,11H,1-3,13H2;1H/t11-;/m0./s1
InChIKeyVPJYYKJOECKFAE-MERQFXBCSA-N
MW260.70 g/mol
LogP2.96
Rot. Bonds3

About (S)-cyclobutyl-(5-fluoro-2-nitrophenyl)methanamine;hydrochloride

(S)-cyclobutyl-(5-fluoro-2-nitrophenyl)methanamine;hydrochloride (PubChem CID 171225599) has the molecular formula C11H14ClFN2O2 and a molecular weight of 260.70 g/mol. Its IUPAC name is (S)-cyclobutyl-(5-fluoro-2-nitrophenyl)methanamine;hydrochloride.

Molecular Properties

Compound Name(S)-cyclobutyl-(5-fluoro-2-nitrophenyl)methanamine;hydrochloride
PubChem CID171225599
Molecular FormulaC11H14ClFN2O2
Molecular Weight260.70 g/mol
Exact Mass260.07
IUPAC Name(S)-cyclobutyl-(5-fluoro-2-nitrophenyl)methanamine;hydrochloride
SMILESCl.N[C@H](c1cc(F)ccc1[N+](=O)[O-])C1CCC1
InChIInChI=1S/C11H13FN2O2.ClH/c12-8-4-5-10(14(15)16)9(6-8)11(13)7-2-1-3-7;/h4-7,11H,1-3,13H2;1H/t11-;/m0./s1
InChIKeyVPJYYKJOECKFAE-MERQFXBCSA-N
XLogP2.96
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.70
LogP ≤ 52.96
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

(R)-cyclobutyl-(4-fluoro-2-nitrophenyl)methanamine;hydrochloride
CID 171206077
(S)-(5-fluoro-2-nitrophenyl)-(oxan-4-yl)methanamine
CID 171241629
3-[(R)-amino(cyclobutyl)methyl]-4-nitrophenol;hydrochloride
CID 171206456
(S)-cyclopropyl-(4-fluoro-2-nitrophenyl)methanamine;hydrochloride
CID 171225655
(1S)-2,2-difluoro-1-(5-fluoro-2-nitrophenyl)ethanamine;hydrochloride
CID 171248349
2-[(S)-amino(cyclohexyl)methyl]-4-fluoro-6-nitrophenol
CID 171255475
3-[(S)-amino(oxan-4-yl)methyl]-4-nitrophenol;hydrochloride
CID 171241780
(S)-cyclobutyl-(4,5-dimethoxy-2-nitrophenyl)methanamine;hydrochloride
CID 171233083
(R)-cyclopropyl-(2-nitrophenyl)methanamine;hydrochloride
CID 171198305
(1R,2S)-2-amino-1-cyclopentyl-2-(4-fluoro-2-nitrophenyl)ethanol
CID 171268414
(1R)-1-(5-fluoro-2-nitrophenyl)prop-2-en-1-amine;hydrochloride
CID 171206003
(S)-cyclopentyl-(2-fluoro-5-nitrophenyl)methanamine;hydrochloride
CID 171225548

Frequently Asked Questions

What is the IUPAC name of (S)-cyclobutyl-(5-fluoro-2-nitrophenyl)methanamine;hydrochloride?
The IUPAC name of (S)-cyclobutyl-(5-fluoro-2-nitrophenyl)methanamine;hydrochloride (CID 171225599) is (S)-cyclobutyl-(5-fluoro-2-nitrophenyl)methanamine;hydrochloride.
What is the SMILES notation for (S)-cyclobutyl-(5-fluoro-2-nitrophenyl)methanamine;hydrochloride?
The canonical SMILES for (S)-cyclobutyl-(5-fluoro-2-nitrophenyl)methanamine;hydrochloride is Cl.N[C@H](c1cc(F)ccc1[N+](=O)[O-])C1CCC1.
What is the InChIKey of (S)-cyclobutyl-(5-fluoro-2-nitrophenyl)methanamine;hydrochloride?
The InChIKey is VPJYYKJOECKFAE-MERQFXBCSA-N. The full InChI is InChI=1S/C11H13FN2O2.ClH/c12-8-4-5-10(14(15)16)9(6-8)11(13)7-2-1-3-7;/h4-7,11H,1-3,13H2;1H/t11-;/m0./s1.
What are the key properties of (S)-cyclobutyl-(5-fluoro-2-nitrophenyl)methanamine;hydrochloride?
(S)-cyclobutyl-(5-fluoro-2-nitrophenyl)methanamine;hydrochloride has a molecular weight of 260.70 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-cyclobutyl-(5-fluoro-2-nitrophenyl)methanamine;hydrochloride is sourced from PubChem (CID 171225599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).