N-[(2S,3S)-1,1,1-trifluoro-3-nitrobutan-2-yl]pentan-1-amine

C9H17F3N2O2 — CID 71490844

IUPACN-[(2S,3S)-1,1,1-trifluoro-3-nitrobutan-2-yl]pentan-1-amine
SMILESCCCCCN[C@@H]([C@H](C)[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C9H17F3N2O2/c1-3-4-5-6-13-8(9(10,11)12)7(2)14(15)16/h7-8,13H,3-6H2,1-2H3/t7-,8-/m0/s1
InChIKeySJQSXDUDBHOEKJ-YUMQZZPRSA-N
MW242.24 g/mol
LogP2.36
Rot. Bonds7

About N-[(2S,3S)-1,1,1-trifluoro-3-nitrobutan-2-yl]pentan-1-amine

N-[(2S,3S)-1,1,1-trifluoro-3-nitrobutan-2-yl]pentan-1-amine (PubChem CID 71490844) has the molecular formula C9H17F3N2O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is N-[(2S,3S)-1,1,1-trifluoro-3-nitrobutan-2-yl]pentan-1-amine.

Molecular Properties

Compound NameN-[(2S,3S)-1,1,1-trifluoro-3-nitrobutan-2-yl]pentan-1-amine
PubChem CID71490844
Molecular FormulaC9H17F3N2O2
Molecular Weight242.24 g/mol
Exact Mass242.12
IUPAC NameN-[(2S,3S)-1,1,1-trifluoro-3-nitrobutan-2-yl]pentan-1-amine
SMILESCCCCCN[C@@H]([C@H](C)[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C9H17F3N2O2/c1-3-4-5-6-13-8(9(10,11)12)7(2)14(15)16/h7-8,13H,3-6H2,1-2H3/t7-,8-/m0/s1
InChIKeySJQSXDUDBHOEKJ-YUMQZZPRSA-N
XLogP2.36
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1,1,1-trifluoro-3-nitrobutan-2-yl]pentan-1-amine?
The IUPAC name of N-[(2S,3S)-1,1,1-trifluoro-3-nitrobutan-2-yl]pentan-1-amine (CID 71490844) is N-[(2S,3S)-1,1,1-trifluoro-3-nitrobutan-2-yl]pentan-1-amine.
What is the SMILES notation for N-[(2S,3S)-1,1,1-trifluoro-3-nitrobutan-2-yl]pentan-1-amine?
The canonical SMILES for N-[(2S,3S)-1,1,1-trifluoro-3-nitrobutan-2-yl]pentan-1-amine is CCCCCN[C@@H]([C@H](C)[N+](=O)[O-])C(F)(F)F.
What is the InChIKey of N-[(2S,3S)-1,1,1-trifluoro-3-nitrobutan-2-yl]pentan-1-amine?
The InChIKey is SJQSXDUDBHOEKJ-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H17F3N2O2/c1-3-4-5-6-13-8(9(10,11)12)7(2)14(15)16/h7-8,13H,3-6H2,1-2H3/t7-,8-/m0/s1.
What are the key properties of N-[(2S,3S)-1,1,1-trifluoro-3-nitrobutan-2-yl]pentan-1-amine?
N-[(2S,3S)-1,1,1-trifluoro-3-nitrobutan-2-yl]pentan-1-amine has a molecular weight of 242.24 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1,1,1-trifluoro-3-nitrobutan-2-yl]pentan-1-amine is sourced from PubChem (CID 71490844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).