N-[(5-fluoro-2-nitrophenyl)methyl]hex-1-yn-3-amine

C13H15FN2O2 — CID 106229685

IUPACN-[(5-fluoro-2-nitrophenyl)methyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NCc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15FN2O2/c1-3-5-12(4-2)15-9-10-8-11(14)6-7-13(10)16(17)18/h2,6-8,12,15H,3,5,9H2,1H3
InChIKeyXHIUZZACUWBDTP-UHFFFAOYSA-N
MW250.27 g/mol
LogP2.63
Rot. Bonds6

About N-[(5-fluoro-2-nitrophenyl)methyl]hex-1-yn-3-amine

N-[(5-fluoro-2-nitrophenyl)methyl]hex-1-yn-3-amine (PubChem CID 106229685) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is N-[(5-fluoro-2-nitrophenyl)methyl]hex-1-yn-3-amine.

Molecular Properties

Compound NameN-[(5-fluoro-2-nitrophenyl)methyl]hex-1-yn-3-amine
PubChem CID106229685
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC NameN-[(5-fluoro-2-nitrophenyl)methyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NCc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15FN2O2/c1-3-5-12(4-2)15-9-10-8-11(14)6-7-13(10)16(17)18/h2,6-8,12,15H,3,5,9H2,1H3
InChIKeyXHIUZZACUWBDTP-UHFFFAOYSA-N
XLogP2.63
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.63
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(5-fluoro-2-nitrophenyl)methyl]but-3-yn-2-amine
CID 114416580
N-[(2,5-difluorophenyl)methyl]hex-1-yn-3-amine
CID 106227080
N-[(2-chloro-4-fluorophenyl)methyl]hex-1-yn-3-amine
CID 107234203
3-[(5-fluoro-2-nitrophenyl)methylamino]-4-methylpentan-1-ol
CID 104892104
N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 43443488
N-[(5-fluoro-2-nitrophenyl)methyl]-1-phenylpropan-1-amine
CID 62305224
N-[(4-methoxy-3-nitrophenyl)methyl]hex-1-yn-3-amine
CID 106229963
N-[(5-fluoro-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 43443500
5-fluoro-2-nitro-N-pent-1-yn-3-ylaniline
CID 106231234
2-(3-chlorohexyl)-4-fluoro-1-nitrobenzene
CID 55135169
(1S)-1-(2-bromophenyl)-N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 81378356
4-fluoro-2-[(pent-1-yn-3-ylamino)methyl]phenol
CID 106225386

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2-nitrophenyl)methyl]hex-1-yn-3-amine?
The IUPAC name of N-[(5-fluoro-2-nitrophenyl)methyl]hex-1-yn-3-amine (CID 106229685) is N-[(5-fluoro-2-nitrophenyl)methyl]hex-1-yn-3-amine.
What is the SMILES notation for N-[(5-fluoro-2-nitrophenyl)methyl]hex-1-yn-3-amine?
The canonical SMILES for N-[(5-fluoro-2-nitrophenyl)methyl]hex-1-yn-3-amine is C#CC(CCC)NCc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(5-fluoro-2-nitrophenyl)methyl]hex-1-yn-3-amine?
The InChIKey is XHIUZZACUWBDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2/c1-3-5-12(4-2)15-9-10-8-11(14)6-7-13(10)16(17)18/h2,6-8,12,15H,3,5,9H2,1H3.
What are the key properties of N-[(5-fluoro-2-nitrophenyl)methyl]hex-1-yn-3-amine?
N-[(5-fluoro-2-nitrophenyl)methyl]hex-1-yn-3-amine has a molecular weight of 250.27 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2-nitrophenyl)methyl]hex-1-yn-3-amine is sourced from PubChem (CID 106229685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).