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

C15H21ClF2N2O — CID 28556094

IUPACN-[3-chloro-4-(difluoromethoxy)phenyl]-1-propylpiperidin-4-amine
SMILESCCCN1CCC(Nc2ccc(OC(F)F)c(Cl)c2)CC1
InChIInChI=1S/C15H21ClF2N2O/c1-2-7-20-8-5-11(6-9-20)19-12-3-4-14(13(16)10-12)21-15(17)18/h3-4,10-11,15,19H,2,5-9H2,1H3
InChIKeyPOKRRFNUPOVAKJ-UHFFFAOYSA-N
MW318.80 g/mol
LogP4.23
Rot. Bonds6

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

N-[3-chloro-4-(difluoromethoxy)phenyl]-1-propylpiperidin-4-amine (PubChem CID 28556094) has the molecular formula C15H21ClF2N2O and a molecular weight of 318.80 g/mol. Its IUPAC name is N-[3-chloro-4-(difluoromethoxy)phenyl]-1-propylpiperidin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-(difluoromethoxy)phenyl]-1-propylpiperidin-4-amine
PubChem CID28556094
Molecular FormulaC15H21ClF2N2O
Molecular Weight318.80 g/mol
Exact Mass318.13
IUPAC NameN-[3-chloro-4-(difluoromethoxy)phenyl]-1-propylpiperidin-4-amine
SMILESCCCN1CCC(Nc2ccc(OC(F)F)c(Cl)c2)CC1
InChIInChI=1S/C15H21ClF2N2O/c1-2-7-20-8-5-11(6-9-20)19-12-3-4-14(13(16)10-12)21-15(17)18/h3-4,10-11,15,19H,2,5-9H2,1H3
InChIKeyPOKRRFNUPOVAKJ-UHFFFAOYSA-N
XLogP4.23
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 54.23
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-propylpiperidin-4-amine?
The IUPAC name of N-[3-chloro-4-(difluoromethoxy)phenyl]-1-propylpiperidin-4-amine (CID 28556094) is N-[3-chloro-4-(difluoromethoxy)phenyl]-1-propylpiperidin-4-amine.
What is the SMILES notation for N-[3-chloro-4-(difluoromethoxy)phenyl]-1-propylpiperidin-4-amine?
The canonical SMILES for N-[3-chloro-4-(difluoromethoxy)phenyl]-1-propylpiperidin-4-amine is CCCN1CCC(Nc2ccc(OC(F)F)c(Cl)c2)CC1.
What is the InChIKey of N-[3-chloro-4-(difluoromethoxy)phenyl]-1-propylpiperidin-4-amine?
The InChIKey is POKRRFNUPOVAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClF2N2O/c1-2-7-20-8-5-11(6-9-20)19-12-3-4-14(13(16)10-12)21-15(17)18/h3-4,10-11,15,19H,2,5-9H2,1H3.
What are the key properties of N-[3-chloro-4-(difluoromethoxy)phenyl]-1-propylpiperidin-4-amine?
N-[3-chloro-4-(difluoromethoxy)phenyl]-1-propylpiperidin-4-amine has a molecular weight of 318.80 g/mol, XLogP of 4.23, 6 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-propylpiperidin-4-amine is sourced from PubChem (CID 28556094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).