1-(3-nitrophenyl)-N-(2,2,3,3-tetrafluoropropyl)butan-1-amine

C13H16F4N2O2 — CID 106289625

IUPAC1-(3-nitrophenyl)-N-(2,2,3,3-tetrafluoropropyl)butan-1-amine
SMILESCCCC(NCC(F)(F)C(F)F)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H16F4N2O2/c1-2-4-11(18-8-13(16,17)12(14)15)9-5-3-6-10(7-9)19(20)21/h3,5-7,11-12,18H,2,4,8H2,1H3
InChIKeyCUJLSFVLBQGVGR-UHFFFAOYSA-N
MW308.27 g/mol
LogP3.93
Rot. Bonds8

About 1-(3-nitrophenyl)-N-(2,2,3,3-tetrafluoropropyl)butan-1-amine

1-(3-nitrophenyl)-N-(2,2,3,3-tetrafluoropropyl)butan-1-amine (PubChem CID 106289625) has the molecular formula C13H16F4N2O2 and a molecular weight of 308.27 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-N-(2,2,3,3-tetrafluoropropyl)butan-1-amine.

Molecular Properties

Compound Name1-(3-nitrophenyl)-N-(2,2,3,3-tetrafluoropropyl)butan-1-amine
PubChem CID106289625
Molecular FormulaC13H16F4N2O2
Molecular Weight308.27 g/mol
Exact Mass308.11
IUPAC Name1-(3-nitrophenyl)-N-(2,2,3,3-tetrafluoropropyl)butan-1-amine
SMILESCCCC(NCC(F)(F)C(F)F)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H16F4N2O2/c1-2-4-11(18-8-13(16,17)12(14)15)9-5-3-6-10(7-9)19(20)21/h3,5-7,11-12,18H,2,4,8H2,1H3
InChIKeyCUJLSFVLBQGVGR-UHFFFAOYSA-N
XLogP3.93
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.27
LogP ≤ 53.93
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': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-[1-(3-nitrophenyl)butylamino]ethanol
CID 43151078
1-(3-nitrophenyl)-N-(pyridin-4-ylmethyl)butan-1-amine
CID 43204865
3-[1-(3-nitrophenyl)butylamino]propanamide
CID 43553174
1-(3-nitrophenyl)-N-(2-thiophen-3-ylethyl)butan-1-amine
CID 61475117
N-[1-(3-nitrophenyl)butyl]cyclopropanamine
CID 43200341
2,5-dimethyl-N-[1-(3-nitrophenyl)butyl]pyrrol-1-amine
CID 79107733
2-methyl-5-[1-(3-nitrophenyl)butylamino]pentan-1-ol
CID 103905367
1-(3-nitrophenyl)-N-(thian-4-ylmethyl)butan-1-amine
CID 115719931
N-[1-(3-nitrophenyl)butyl]pent-1-yn-3-amine
CID 106225040
2-[2-[1-(3-nitrophenyl)butylamino]ethoxy]acetamide
CID 106235516
1-(3-nitrophenyl)butan-1-amine
CID 43200371
1-[1-(3-nitrophenyl)propylamino]pentan-3-ol
CID 115729189

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-N-(2,2,3,3-tetrafluoropropyl)butan-1-amine?
The IUPAC name of 1-(3-nitrophenyl)-N-(2,2,3,3-tetrafluoropropyl)butan-1-amine (CID 106289625) is 1-(3-nitrophenyl)-N-(2,2,3,3-tetrafluoropropyl)butan-1-amine.
What is the SMILES notation for 1-(3-nitrophenyl)-N-(2,2,3,3-tetrafluoropropyl)butan-1-amine?
The canonical SMILES for 1-(3-nitrophenyl)-N-(2,2,3,3-tetrafluoropropyl)butan-1-amine is CCCC(NCC(F)(F)C(F)F)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitrophenyl)-N-(2,2,3,3-tetrafluoropropyl)butan-1-amine?
The InChIKey is CUJLSFVLBQGVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F4N2O2/c1-2-4-11(18-8-13(16,17)12(14)15)9-5-3-6-10(7-9)19(20)21/h3,5-7,11-12,18H,2,4,8H2,1H3.
What are the key properties of 1-(3-nitrophenyl)-N-(2,2,3,3-tetrafluoropropyl)butan-1-amine?
1-(3-nitrophenyl)-N-(2,2,3,3-tetrafluoropropyl)butan-1-amine has a molecular weight of 308.27 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-N-(2,2,3,3-tetrafluoropropyl)butan-1-amine is sourced from PubChem (CID 106289625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).