1-[(2-fluoro-3-nitrophenyl)methyl]-3-(trifluoromethyl)piperidine

C13H14F4N2O2 — CID 107348349

IUPAC1-[(2-fluoro-3-nitrophenyl)methyl]-3-(trifluoromethyl)piperidine
SMILESO=[N+]([O-])c1cccc(CN2CCCC(C(F)(F)F)C2)c1F
InChIInChI=1S/C13H14F4N2O2/c14-12-9(3-1-5-11(12)19(20)21)7-18-6-2-4-10(8-18)13(15,16)17/h1,3,5,10H,2,4,6-8H2
InChIKeyFWLDCAYQADNQKW-UHFFFAOYSA-N
MW306.26 g/mol
LogP3.51
Rot. Bonds3

About 1-[(2-fluoro-3-nitrophenyl)methyl]-3-(trifluoromethyl)piperidine

1-[(2-fluoro-3-nitrophenyl)methyl]-3-(trifluoromethyl)piperidine (PubChem CID 107348349) has the molecular formula C13H14F4N2O2 and a molecular weight of 306.26 g/mol. Its IUPAC name is 1-[(2-fluoro-3-nitrophenyl)methyl]-3-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name1-[(2-fluoro-3-nitrophenyl)methyl]-3-(trifluoromethyl)piperidine
PubChem CID107348349
Molecular FormulaC13H14F4N2O2
Molecular Weight306.26 g/mol
Exact Mass306.10
IUPAC Name1-[(2-fluoro-3-nitrophenyl)methyl]-3-(trifluoromethyl)piperidine
SMILESO=[N+]([O-])c1cccc(CN2CCCC(C(F)(F)F)C2)c1F
InChIInChI=1S/C13H14F4N2O2/c14-12-9(3-1-5-11(12)19(20)21)7-18-6-2-4-10(8-18)13(15,16)17/h1,3,5,10H,2,4,6-8H2
InChIKeyFWLDCAYQADNQKW-UHFFFAOYSA-N
XLogP3.51
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.26
LogP ≤ 53.51
H-Bond Donors ≤ 50
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

1-[(2-fluoro-3-nitrophenyl)methyl]-N,N-dimethylpiperidin-3-amine
CID 107348352
2-fluoro-3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]aniline
CID 107347469
(3S)-3-(trifluoromethyl)-1-[[2-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methyl]piperidine
CID 97313441
(3S,4R)-1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidine-3,4-diol
CID 107350606
2-[1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-yl]ethanol
CID 107348429
[1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpiperidin-3-yl]methanamine
CID 107350337
N-[1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-yl]acetamide
CID 107348405
1-[(2-fluoro-3-nitrophenyl)methyl]piperidine-4-carboxamide
CID 107348066
2-[1-[(2-fluoro-3-nitrophenyl)methyl]piperidin-4-yl]-N-methylethanamine
CID 107350281
3-(trifluoromethyl)-1-[[3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methyl]piperidine
CID 71901278
1-[(2-fluoro-3-nitrophenyl)methyl]-3-methylpiperidin-3-ol
CID 107348421
2-[4-[(2-fluoro-3-nitrophenyl)methyl]piperazin-1-yl]acetic acid
CID 107350091

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-3-nitrophenyl)methyl]-3-(trifluoromethyl)piperidine?
The IUPAC name of 1-[(2-fluoro-3-nitrophenyl)methyl]-3-(trifluoromethyl)piperidine (CID 107348349) is 1-[(2-fluoro-3-nitrophenyl)methyl]-3-(trifluoromethyl)piperidine.
What is the SMILES notation for 1-[(2-fluoro-3-nitrophenyl)methyl]-3-(trifluoromethyl)piperidine?
The canonical SMILES for 1-[(2-fluoro-3-nitrophenyl)methyl]-3-(trifluoromethyl)piperidine is O=[N+]([O-])c1cccc(CN2CCCC(C(F)(F)F)C2)c1F.
What is the InChIKey of 1-[(2-fluoro-3-nitrophenyl)methyl]-3-(trifluoromethyl)piperidine?
The InChIKey is FWLDCAYQADNQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4N2O2/c14-12-9(3-1-5-11(12)19(20)21)7-18-6-2-4-10(8-18)13(15,16)17/h1,3,5,10H,2,4,6-8H2.
What are the key properties of 1-[(2-fluoro-3-nitrophenyl)methyl]-3-(trifluoromethyl)piperidine?
1-[(2-fluoro-3-nitrophenyl)methyl]-3-(trifluoromethyl)piperidine has a molecular weight of 306.26 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-3-nitrophenyl)methyl]-3-(trifluoromethyl)piperidine is sourced from PubChem (CID 107348349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).