N-[3-chloro-4-(difluoromethoxy)phenyl]-1-methylpiperidin-4-amine

C13H17ClF2N2O — CID 28622651

IUPACN-[3-chloro-4-(difluoromethoxy)phenyl]-1-methylpiperidin-4-amine
SMILESCN1CCC(Nc2ccc(OC(F)F)c(Cl)c2)CC1
InChIInChI=1S/C13H17ClF2N2O/c1-18-6-4-9(5-7-18)17-10-2-3-12(11(14)8-10)19-13(15)16/h2-3,8-9,13,17H,4-7H2,1H3
InChIKeyNEDQSLBDHZPGBJ-UHFFFAOYSA-N
MW290.74 g/mol
LogP3.45
Rot. Bonds4

About N-[3-chloro-4-(difluoromethoxy)phenyl]-1-methylpiperidin-4-amine

N-[3-chloro-4-(difluoromethoxy)phenyl]-1-methylpiperidin-4-amine (PubChem CID 28622651) has the molecular formula C13H17ClF2N2O and a molecular weight of 290.74 g/mol. Its IUPAC name is N-[3-chloro-4-(difluoromethoxy)phenyl]-1-methylpiperidin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-(difluoromethoxy)phenyl]-1-methylpiperidin-4-amine
PubChem CID28622651
Molecular FormulaC13H17ClF2N2O
Molecular Weight290.74 g/mol
Exact Mass290.10
IUPAC NameN-[3-chloro-4-(difluoromethoxy)phenyl]-1-methylpiperidin-4-amine
SMILESCN1CCC(Nc2ccc(OC(F)F)c(Cl)c2)CC1
InChIInChI=1S/C13H17ClF2N2O/c1-18-6-4-9(5-7-18)17-10-2-3-12(11(14)8-10)19-13(15)16/h2-3,8-9,13,17H,4-7H2,1H3
InChIKeyNEDQSLBDHZPGBJ-UHFFFAOYSA-N
XLogP3.45
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.74
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(difluoromethoxy)phenyl]-1-methylpiperidin-4-amine?
The IUPAC name of N-[3-chloro-4-(difluoromethoxy)phenyl]-1-methylpiperidin-4-amine (CID 28622651) is N-[3-chloro-4-(difluoromethoxy)phenyl]-1-methylpiperidin-4-amine.
What is the SMILES notation for N-[3-chloro-4-(difluoromethoxy)phenyl]-1-methylpiperidin-4-amine?
The canonical SMILES for N-[3-chloro-4-(difluoromethoxy)phenyl]-1-methylpiperidin-4-amine is CN1CCC(Nc2ccc(OC(F)F)c(Cl)c2)CC1.
What is the InChIKey of N-[3-chloro-4-(difluoromethoxy)phenyl]-1-methylpiperidin-4-amine?
The InChIKey is NEDQSLBDHZPGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF2N2O/c1-18-6-4-9(5-7-18)17-10-2-3-12(11(14)8-10)19-13(15)16/h2-3,8-9,13,17H,4-7H2,1H3.
What are the key properties of N-[3-chloro-4-(difluoromethoxy)phenyl]-1-methylpiperidin-4-amine?
N-[3-chloro-4-(difluoromethoxy)phenyl]-1-methylpiperidin-4-amine has a molecular weight of 290.74 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(difluoromethoxy)phenyl]-1-methylpiperidin-4-amine is sourced from PubChem (CID 28622651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).