N-[3-(4-chlorophenyl)-3-(4-fluorophenyl)propyl]-2,2-dimethyloxan-4-amine

C22H27ClFNO — CID 42655320

IUPACN-[3-(4-chlorophenyl)-3-(4-fluorophenyl)propyl]-2,2-dimethyloxan-4-amine
SMILESCC1(C)CC(NCCC(c2ccc(F)cc2)c2ccc(Cl)cc2)CCO1
InChIInChI=1S/C22H27ClFNO/c1-22(2)15-20(12-14-26-22)25-13-11-21(16-3-7-18(23)8-4-16)17-5-9-19(24)10-6-17/h3-10,20-21,25H,11-15H2,1-2H3
InChIKeyWWBPCYAMDXTOLI-UHFFFAOYSA-N
MW375.92 g/mol
LogP5.55
Rot. Bonds6

About N-[3-(4-chlorophenyl)-3-(4-fluorophenyl)propyl]-2,2-dimethyloxan-4-amine

N-[3-(4-chlorophenyl)-3-(4-fluorophenyl)propyl]-2,2-dimethyloxan-4-amine (PubChem CID 42655320) has the molecular formula C22H27ClFNO and a molecular weight of 375.92 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)-3-(4-fluorophenyl)propyl]-2,2-dimethyloxan-4-amine.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)-3-(4-fluorophenyl)propyl]-2,2-dimethyloxan-4-amine
PubChem CID42655320
Molecular FormulaC22H27ClFNO
Molecular Weight375.92 g/mol
Exact Mass375.18
IUPAC NameN-[3-(4-chlorophenyl)-3-(4-fluorophenyl)propyl]-2,2-dimethyloxan-4-amine
SMILESCC1(C)CC(NCCC(c2ccc(F)cc2)c2ccc(Cl)cc2)CCO1
InChIInChI=1S/C22H27ClFNO/c1-22(2)15-20(12-14-26-22)25-13-11-21(16-3-7-18(23)8-4-16)17-5-9-19(24)10-6-17/h3-10,20-21,25H,11-15H2,1-2H3
InChIKeyWWBPCYAMDXTOLI-UHFFFAOYSA-N
XLogP5.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.92
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)-3-(4-fluorophenyl)propyl]-2,2-dimethyloxan-4-amine?
The IUPAC name of N-[3-(4-chlorophenyl)-3-(4-fluorophenyl)propyl]-2,2-dimethyloxan-4-amine (CID 42655320) is N-[3-(4-chlorophenyl)-3-(4-fluorophenyl)propyl]-2,2-dimethyloxan-4-amine.
What is the SMILES notation for N-[3-(4-chlorophenyl)-3-(4-fluorophenyl)propyl]-2,2-dimethyloxan-4-amine?
The canonical SMILES for N-[3-(4-chlorophenyl)-3-(4-fluorophenyl)propyl]-2,2-dimethyloxan-4-amine is CC1(C)CC(NCCC(c2ccc(F)cc2)c2ccc(Cl)cc2)CCO1.
What is the InChIKey of N-[3-(4-chlorophenyl)-3-(4-fluorophenyl)propyl]-2,2-dimethyloxan-4-amine?
The InChIKey is WWBPCYAMDXTOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClFNO/c1-22(2)15-20(12-14-26-22)25-13-11-21(16-3-7-18(23)8-4-16)17-5-9-19(24)10-6-17/h3-10,20-21,25H,11-15H2,1-2H3.
What are the key properties of N-[3-(4-chlorophenyl)-3-(4-fluorophenyl)propyl]-2,2-dimethyloxan-4-amine?
N-[3-(4-chlorophenyl)-3-(4-fluorophenyl)propyl]-2,2-dimethyloxan-4-amine has a molecular weight of 375.92 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)-3-(4-fluorophenyl)propyl]-2,2-dimethyloxan-4-amine is sourced from PubChem (CID 42655320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).