4-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-nitro-6-(trifluoromethyl)phenol

C14H17F3N2O3 — CID 166556997

IUPAC4-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-nitro-6-(trifluoromethyl)phenol
SMILESC[C@@H]1CCCN(Cc2cc([N+](=O)[O-])c(O)c(C(F)(F)F)c2)C1
InChIInChI=1S/C14H17F3N2O3/c1-9-3-2-4-18(7-9)8-10-5-11(14(15,16)17)13(20)12(6-10)19(21)22/h5-6,9,20H,2-4,7-8H2,1H3/t9-/m1/s1
InChIKeyUDSKIAFUOOLZSF-SECBINFHSA-N
MW318.30 g/mol
LogP3.55
Rot. Bonds3

About 4-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-nitro-6-(trifluoromethyl)phenol

4-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-nitro-6-(trifluoromethyl)phenol (PubChem CID 166556997) has the molecular formula C14H17F3N2O3 and a molecular weight of 318.30 g/mol. Its IUPAC name is 4-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-nitro-6-(trifluoromethyl)phenol.

Molecular Properties

Compound Name4-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-nitro-6-(trifluoromethyl)phenol
PubChem CID166556997
Molecular FormulaC14H17F3N2O3
Molecular Weight318.30 g/mol
Exact Mass318.12
IUPAC Name4-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-nitro-6-(trifluoromethyl)phenol
SMILESC[C@@H]1CCCN(Cc2cc([N+](=O)[O-])c(O)c(C(F)(F)F)c2)C1
InChIInChI=1S/C14H17F3N2O3/c1-9-3-2-4-18(7-9)8-10-5-11(14(15,16)17)13(20)12(6-10)19(21)22/h5-6,9,20H,2-4,7-8H2,1H3/t9-/m1/s1
InChIKeyUDSKIAFUOOLZSF-SECBINFHSA-N
XLogP3.55
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 53.55
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

[4-[(3-methylpiperidin-1-yl)methyl]-2-nitrophenyl]hydrazine
CID 55051092
S-[2-methyl-5-[(3-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]thiohydroxylamine
CID 178023077
methyl 2-(bromomethyl)-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)benzoate
CID 169179659
2-[(3-methylpiperidin-1-yl)methyl]-6-nitroaniline
CID 107350692
2-methoxy-6-nitro-4-[[(3S)-3-(1H-pyrazol-4-yl)piperidin-1-yl]methyl]phenol
CID 97158530
4-fluoro-2-nitro-6-(trifluoromethyl)phenol
CID 69400502
2-[(3-methylpiperidin-1-yl)methyl]-6-nitrobenzoic acid
CID 104825845
2-fluoro-4-[(3-methylpiperidin-1-yl)methyl]phenol
CID 107693923
4-[4-hydroxy-3-nitro-5-(trifluoromethyl)phenyl]-2-nitro-6-(trifluoromethyl)phenol
CID 141042032
5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-phenyl-7-(trifluoromethyl)-1,3-benzoxazole
CID 171820360
3-[[(3R)-3-methylpiperidin-1-yl]methyl]phenol
CID 70461714
N-ethyl-4-[(3-methylpyrrolidin-1-yl)methyl]-2-nitroaniline
CID 55046125

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-nitro-6-(trifluoromethyl)phenol?
The IUPAC name of 4-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-nitro-6-(trifluoromethyl)phenol (CID 166556997) is 4-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-nitro-6-(trifluoromethyl)phenol.
What is the SMILES notation for 4-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-nitro-6-(trifluoromethyl)phenol?
The canonical SMILES for 4-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-nitro-6-(trifluoromethyl)phenol is C[C@@H]1CCCN(Cc2cc([N+](=O)[O-])c(O)c(C(F)(F)F)c2)C1.
What is the InChIKey of 4-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-nitro-6-(trifluoromethyl)phenol?
The InChIKey is UDSKIAFUOOLZSF-SECBINFHSA-N. The full InChI is InChI=1S/C14H17F3N2O3/c1-9-3-2-4-18(7-9)8-10-5-11(14(15,16)17)13(20)12(6-10)19(21)22/h5-6,9,20H,2-4,7-8H2,1H3/t9-/m1/s1.
What are the key properties of 4-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-nitro-6-(trifluoromethyl)phenol?
4-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-nitro-6-(trifluoromethyl)phenol has a molecular weight of 318.30 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-nitro-6-(trifluoromethyl)phenol is sourced from PubChem (CID 166556997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).