4-methoxy-1-[(3-nitrophenyl)methyl]-4-(trifluoromethyl)piperidine

C14H17F3N2O3 — CID 171999130

IUPAC4-methoxy-1-[(3-nitrophenyl)methyl]-4-(trifluoromethyl)piperidine
SMILESCOC1(C(F)(F)F)CCN(Cc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H17F3N2O3/c1-22-13(14(15,16)17)5-7-18(8-6-13)10-11-3-2-4-12(9-11)19(20)21/h2-4,9H,5-8,10H2,1H3
InChIKeyKYYOKWRVVSEMRV-UHFFFAOYSA-N
MW318.29 g/mol
LogP3.14
Rot. Bonds4

About 4-methoxy-1-[(3-nitrophenyl)methyl]-4-(trifluoromethyl)piperidine

4-methoxy-1-[(3-nitrophenyl)methyl]-4-(trifluoromethyl)piperidine (PubChem CID 171999130) has the molecular formula C14H17F3N2O3 and a molecular weight of 318.29 g/mol. Its IUPAC name is 4-methoxy-1-[(3-nitrophenyl)methyl]-4-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name4-methoxy-1-[(3-nitrophenyl)methyl]-4-(trifluoromethyl)piperidine
PubChem CID171999130
Molecular FormulaC14H17F3N2O3
Molecular Weight318.29 g/mol
Exact Mass318.12
IUPAC Name4-methoxy-1-[(3-nitrophenyl)methyl]-4-(trifluoromethyl)piperidine
SMILESCOC1(C(F)(F)F)CCN(Cc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H17F3N2O3/c1-22-13(14(15,16)17)5-7-18(8-6-13)10-11-3-2-4-12(9-11)19(20)21/h2-4,9H,5-8,10H2,1H3
InChIKeyKYYOKWRVVSEMRV-UHFFFAOYSA-N
XLogP3.14
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 53.14
H-Bond Donors ≤ 50
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

4-methyl-1-[(3-nitrophenyl)methyl]piperidin-4-ol
CID 80702376
1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126227
2-methyl-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 63101709
1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126218
1-(3-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine
CID 782292
N-methyl-1-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride
CID 119922248
1-[(3-nitrophenyl)methyl]-4-phenylpiperazine
CID 765516
4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phenol
CID 36839446
1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 17367131
1-ethylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 2900147
1-[(3-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 1126264
[3,5-bis(trifluoromethyl)phenyl]-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 60590912

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-[(3-nitrophenyl)methyl]-4-(trifluoromethyl)piperidine?
The IUPAC name of 4-methoxy-1-[(3-nitrophenyl)methyl]-4-(trifluoromethyl)piperidine (CID 171999130) is 4-methoxy-1-[(3-nitrophenyl)methyl]-4-(trifluoromethyl)piperidine.
What is the SMILES notation for 4-methoxy-1-[(3-nitrophenyl)methyl]-4-(trifluoromethyl)piperidine?
The canonical SMILES for 4-methoxy-1-[(3-nitrophenyl)methyl]-4-(trifluoromethyl)piperidine is COC1(C(F)(F)F)CCN(Cc2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 4-methoxy-1-[(3-nitrophenyl)methyl]-4-(trifluoromethyl)piperidine?
The InChIKey is KYYOKWRVVSEMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O3/c1-22-13(14(15,16)17)5-7-18(8-6-13)10-11-3-2-4-12(9-11)19(20)21/h2-4,9H,5-8,10H2,1H3.
What are the key properties of 4-methoxy-1-[(3-nitrophenyl)methyl]-4-(trifluoromethyl)piperidine?
4-methoxy-1-[(3-nitrophenyl)methyl]-4-(trifluoromethyl)piperidine has a molecular weight of 318.29 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-[(3-nitrophenyl)methyl]-4-(trifluoromethyl)piperidine is sourced from PubChem (CID 171999130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).