(1S)-1-(2-fluoro-5-nitrophenyl)pent-4-en-1-amine;hydrochloride

C11H14ClFN2O2 — CID 171225556

IUPAC(1S)-1-(2-fluoro-5-nitrophenyl)pent-4-en-1-amine;hydrochloride
SMILESC=CCC[C@H](N)c1cc([N+](=O)[O-])ccc1F.Cl
InChIInChI=1S/C11H13FN2O2.ClH/c1-2-3-4-11(13)9-7-8(14(15)16)5-6-10(9)12;/h2,5-7,11H,1,3-4,13H2;1H/t11-;/m0./s1
InChIKeyIWJUDTHKSZQOCI-MERQFXBCSA-N
MW260.70 g/mol
LogP3.12
Rot. Bonds5

About (1S)-1-(2-fluoro-5-nitrophenyl)pent-4-en-1-amine;hydrochloride

(1S)-1-(2-fluoro-5-nitrophenyl)pent-4-en-1-amine;hydrochloride (PubChem CID 171225556) has the molecular formula C11H14ClFN2O2 and a molecular weight of 260.70 g/mol. Its IUPAC name is (1S)-1-(2-fluoro-5-nitrophenyl)pent-4-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(2-fluoro-5-nitrophenyl)pent-4-en-1-amine;hydrochloride
PubChem CID171225556
Molecular FormulaC11H14ClFN2O2
Molecular Weight260.70 g/mol
Exact Mass260.07
IUPAC Name(1S)-1-(2-fluoro-5-nitrophenyl)pent-4-en-1-amine;hydrochloride
SMILESC=CCC[C@H](N)c1cc([N+](=O)[O-])ccc1F.Cl
InChIInChI=1S/C11H13FN2O2.ClH/c1-2-3-4-11(13)9-7-8(14(15)16)5-6-10(9)12;/h2,5-7,11H,1,3-4,13H2;1H/t11-;/m0./s1
InChIKeyIWJUDTHKSZQOCI-MERQFXBCSA-N
XLogP3.12
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.70
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(2-fluoro-5-nitrophenyl)but-3-en-1-amine
CID 171225529
3-amino-3-(2-fluoro-5-nitrophenyl)propan-1-ol;hydrochloride
CID 170874535
(1R)-4,4,4-trifluoro-1-(2-fluoro-5-nitrophenyl)butan-1-amine;hydrochloride
CID 171205964
(1R)-1-(2-fluoro-5-nitrophenyl)hexan-1-amine
CID 171205955
(1R)-1-(2-fluoro-5-nitrophenyl)-3-methylbutan-1-amine;hydrochloride
CID 171205958
(1R)-1-(5-chloro-2-nitrophenyl)pent-4-en-1-amine;hydrochloride
CID 171206412
(1R)-1-(2-fluoro-5-methylphenyl)pent-4-en-1-amine;hydrochloride
CID 171204037
(1R)-1-(2-fluoro-5-iodophenyl)pent-4-en-1-amine;hydrochloride
CID 171216202
(1R)-2-cyclopropyl-1-(2-fluoro-5-nitrophenyl)ethanamine
CID 171205959
(1S)-1-(2-fluoro-5-methylphenyl)pent-4-en-1-amine
CID 171223608
(1R)-1-(2-fluoro-5-methylphenyl)pent-4-en-1-amine
CID 171204036
1-(5-bromo-2-fluorophenyl)pent-4-en-1-amine
CID 114894567

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-fluoro-5-nitrophenyl)pent-4-en-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(2-fluoro-5-nitrophenyl)pent-4-en-1-amine;hydrochloride (CID 171225556) is (1S)-1-(2-fluoro-5-nitrophenyl)pent-4-en-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(2-fluoro-5-nitrophenyl)pent-4-en-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(2-fluoro-5-nitrophenyl)pent-4-en-1-amine;hydrochloride is C=CCC[C@H](N)c1cc([N+](=O)[O-])ccc1F.Cl.
What is the InChIKey of (1S)-1-(2-fluoro-5-nitrophenyl)pent-4-en-1-amine;hydrochloride?
The InChIKey is IWJUDTHKSZQOCI-MERQFXBCSA-N. The full InChI is InChI=1S/C11H13FN2O2.ClH/c1-2-3-4-11(13)9-7-8(14(15)16)5-6-10(9)12;/h2,5-7,11H,1,3-4,13H2;1H/t11-;/m0./s1.
What are the key properties of (1S)-1-(2-fluoro-5-nitrophenyl)pent-4-en-1-amine;hydrochloride?
(1S)-1-(2-fluoro-5-nitrophenyl)pent-4-en-1-amine;hydrochloride has a molecular weight of 260.70 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-fluoro-5-nitrophenyl)pent-4-en-1-amine;hydrochloride is sourced from PubChem (CID 171225556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).