1-[(2-chloro-5-nitrophenyl)methyl]-4,4-difluoropiperidine

C12H13ClF2N2O2 — CID 171365172

IUPAC1-[(2-chloro-5-nitrophenyl)methyl]-4,4-difluoropiperidine
SMILESO=[N+]([O-])c1ccc(Cl)c(CN2CCC(F)(F)CC2)c1
InChIInChI=1S/C12H13ClF2N2O2/c13-11-2-1-10(17(18)19)7-9(11)8-16-5-3-12(14,15)4-6-16/h1-2,7H,3-6,8H2
InChIKeyBCIQRLPIEDLMNW-UHFFFAOYSA-N
MW290.70 g/mol
LogP3.48
Rot. Bonds3

About 1-[(2-chloro-5-nitrophenyl)methyl]-4,4-difluoropiperidine

1-[(2-chloro-5-nitrophenyl)methyl]-4,4-difluoropiperidine (PubChem CID 171365172) has the molecular formula C12H13ClF2N2O2 and a molecular weight of 290.70 g/mol. Its IUPAC name is 1-[(2-chloro-5-nitrophenyl)methyl]-4,4-difluoropiperidine.

Molecular Properties

Compound Name1-[(2-chloro-5-nitrophenyl)methyl]-4,4-difluoropiperidine
PubChem CID171365172
Molecular FormulaC12H13ClF2N2O2
Molecular Weight290.70 g/mol
Exact Mass290.06
IUPAC Name1-[(2-chloro-5-nitrophenyl)methyl]-4,4-difluoropiperidine
SMILESO=[N+]([O-])c1ccc(Cl)c(CN2CCC(F)(F)CC2)c1
InChIInChI=1S/C12H13ClF2N2O2/c13-11-2-1-10(17(18)19)7-9(11)8-16-5-3-12(14,15)4-6-16/h1-2,7H,3-6,8H2
InChIKeyBCIQRLPIEDLMNW-UHFFFAOYSA-N
XLogP3.48
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.70
LogP ≤ 53.48
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-chloro-5-nitrophenyl)methyl]piperidine
CID 43350269
1-[(2-chloro-5-nitrophenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2838664
1-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-1,4-diazepane
CID 2838717
1-[(2-chloro-5-nitrophenyl)methyl]-4-(3-chlorophenyl)piperazine
CID 1067939
1-[(2-chloro-5-methylsulfanylphenyl)methyl]-4,4-difluoropiperidine
CID 123216144
1-[(2-chloro-5-nitrophenyl)methyl]pyrrolidine-2,5-dione
CID 43169169
3,3-difluoro-1-[(4-nitrophenyl)methyl]pyrrolidine
CID 59410316
4-[(2-chloro-5-nitrophenyl)methyl]-1-methyl-1,4-diazepan-2-one
CID 102848288
2-(8-azaspiro[4.5]decan-8-ylmethyl)-4-nitroaniline
CID 63159765
2-[(4,4-dimethylpiperidin-1-yl)methyl]-N-methyl-4-nitroaniline
CID 62932506
4,4-difluoro-1-[2-(4-nitrophenyl)ethyl]piperidine
CID 25223383
2-[4-[(2-chloro-4-nitrophenyl)methyl]piperazin-1-yl]acetonitrile
CID 63336937

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-5-nitrophenyl)methyl]-4,4-difluoropiperidine?
The IUPAC name of 1-[(2-chloro-5-nitrophenyl)methyl]-4,4-difluoropiperidine (CID 171365172) is 1-[(2-chloro-5-nitrophenyl)methyl]-4,4-difluoropiperidine.
What is the SMILES notation for 1-[(2-chloro-5-nitrophenyl)methyl]-4,4-difluoropiperidine?
The canonical SMILES for 1-[(2-chloro-5-nitrophenyl)methyl]-4,4-difluoropiperidine is O=[N+]([O-])c1ccc(Cl)c(CN2CCC(F)(F)CC2)c1.
What is the InChIKey of 1-[(2-chloro-5-nitrophenyl)methyl]-4,4-difluoropiperidine?
The InChIKey is BCIQRLPIEDLMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF2N2O2/c13-11-2-1-10(17(18)19)7-9(11)8-16-5-3-12(14,15)4-6-16/h1-2,7H,3-6,8H2.
What are the key properties of 1-[(2-chloro-5-nitrophenyl)methyl]-4,4-difluoropiperidine?
1-[(2-chloro-5-nitrophenyl)methyl]-4,4-difluoropiperidine has a molecular weight of 290.70 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-5-nitrophenyl)methyl]-4,4-difluoropiperidine is sourced from PubChem (CID 171365172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).