[1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-4-yl]methanamine

C13H18FN3O2 — CID 103594139

IUPAC[1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-4-yl]methanamine
SMILESCc1cc(N2CCC(CN)CC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H18FN3O2/c1-9-6-12(13(17(18)19)7-11(9)14)16-4-2-10(8-15)3-5-16/h6-7,10H,2-5,8,15H2,1H3
InChIKeyWCRXVVQKVOJIAM-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.22
Rot. Bonds3

About [1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-4-yl]methanamine

[1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-4-yl]methanamine (PubChem CID 103594139) has the molecular formula C13H18FN3O2 and a molecular weight of 267.30 g/mol. Its IUPAC name is [1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-4-yl]methanamine.

Molecular Properties

Compound Name[1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-4-yl]methanamine
PubChem CID103594139
Molecular FormulaC13H18FN3O2
Molecular Weight267.30 g/mol
Exact Mass267.14
IUPAC Name[1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-4-yl]methanamine
SMILESCc1cc(N2CCC(CN)CC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H18FN3O2/c1-9-6-12(13(17(18)19)7-11(9)14)16-4-2-10(8-15)3-5-16/h6-7,10H,2-5,8,15H2,1H3
InChIKeyWCRXVVQKVOJIAM-UHFFFAOYSA-N
XLogP2.22
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-fluoro-5-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanamine
CID 103594143
1-[1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-4-yl]ethanone
CID 103591260
1-(4-fluoro-5-methyl-2-nitrophenyl)-3-methylpiperidin-4-amine
CID 103594229
[1-(4-fluoro-5-methyl-2-nitrophenyl)pyrrolidin-2-yl]methanamine
CID 103594248
methyl 1-(4-fluoro-5-methyl-2-nitrophenyl)piperidine-4-carboxylate
CID 103594323
2-[4-(4-fluoro-5-methyl-2-nitrophenyl)piperazin-1-yl]acetonitrile
CID 103591253
(3R)-1-(4-fluoro-5-methyl-2-nitrophenyl)-3-methylpiperazine
CID 103594274
1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
CID 63598851
5-[3-(aminomethyl)pyrrolidin-1-yl]-4-fluoro-2-nitrobenzoic acid
CID 62063634
1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine
CID 63597808
N-[[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-4-yl]methyl]ethanamine
CID 116739573
1-[4-(4-fluoro-5-methyl-2-nitrophenyl)morpholin-2-yl]ethanamine
CID 103594251

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-4-yl]methanamine?
The IUPAC name of [1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-4-yl]methanamine (CID 103594139) is [1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-4-yl]methanamine.
What is the SMILES notation for [1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-4-yl]methanamine?
The canonical SMILES for [1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-4-yl]methanamine is Cc1cc(N2CCC(CN)CC2)c([N+](=O)[O-])cc1F.
What is the InChIKey of [1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-4-yl]methanamine?
The InChIKey is WCRXVVQKVOJIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2/c1-9-6-12(13(17(18)19)7-11(9)14)16-4-2-10(8-15)3-5-16/h6-7,10H,2-5,8,15H2,1H3.
What are the key properties of [1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-4-yl]methanamine?
[1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-4-yl]methanamine has a molecular weight of 267.30 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-4-yl]methanamine is sourced from PubChem (CID 103594139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).