(4S)-N-[2-[1-(4-fluorophenyl)cyclohexyl]ethyl]-2,2-dimethyloxan-4-amine

C21H32FNO — CID 39339099

IUPAC(4S)-N-[2-[1-(4-fluorophenyl)cyclohexyl]ethyl]-2,2-dimethyloxan-4-amine
SMILESCC1(C)C[C@@H](NCCC2(c3ccc(F)cc3)CCCCC2)CCO1
InChIInChI=1S/C21H32FNO/c1-20(2)16-19(10-15-24-20)23-14-13-21(11-4-3-5-12-21)17-6-8-18(22)9-7-17/h6-9,19,23H,3-5,10-16H2,1-2H3/t19-/m0/s1
InChIKeyTYSBSAYYKJVMDO-IBGZPJMESA-N
MW333.49 g/mol
LogP4.96
Rot. Bonds5

About (4S)-N-[2-[1-(4-fluorophenyl)cyclohexyl]ethyl]-2,2-dimethyloxan-4-amine

(4S)-N-[2-[1-(4-fluorophenyl)cyclohexyl]ethyl]-2,2-dimethyloxan-4-amine (PubChem CID 39339099) has the molecular formula C21H32FNO and a molecular weight of 333.49 g/mol. Its IUPAC name is (4S)-N-[2-[1-(4-fluorophenyl)cyclohexyl]ethyl]-2,2-dimethyloxan-4-amine.

Molecular Properties

Compound Name(4S)-N-[2-[1-(4-fluorophenyl)cyclohexyl]ethyl]-2,2-dimethyloxan-4-amine
PubChem CID39339099
Molecular FormulaC21H32FNO
Molecular Weight333.49 g/mol
Exact Mass333.25
IUPAC Name(4S)-N-[2-[1-(4-fluorophenyl)cyclohexyl]ethyl]-2,2-dimethyloxan-4-amine
SMILESCC1(C)C[C@@H](NCCC2(c3ccc(F)cc3)CCCCC2)CCO1
InChIInChI=1S/C21H32FNO/c1-20(2)16-19(10-15-24-20)23-14-13-21(11-4-3-5-12-21)17-6-8-18(22)9-7-17/h6-9,19,23H,3-5,10-16H2,1-2H3/t19-/m0/s1
InChIKeyTYSBSAYYKJVMDO-IBGZPJMESA-N
XLogP4.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.49
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-[2-[1-(4-fluorophenyl)cyclohexyl]ethyl]-2,2-dimethyloxan-4-amine?
The IUPAC name of (4S)-N-[2-[1-(4-fluorophenyl)cyclohexyl]ethyl]-2,2-dimethyloxan-4-amine (CID 39339099) is (4S)-N-[2-[1-(4-fluorophenyl)cyclohexyl]ethyl]-2,2-dimethyloxan-4-amine.
What is the SMILES notation for (4S)-N-[2-[1-(4-fluorophenyl)cyclohexyl]ethyl]-2,2-dimethyloxan-4-amine?
The canonical SMILES for (4S)-N-[2-[1-(4-fluorophenyl)cyclohexyl]ethyl]-2,2-dimethyloxan-4-amine is CC1(C)C[C@@H](NCCC2(c3ccc(F)cc3)CCCCC2)CCO1.
What is the InChIKey of (4S)-N-[2-[1-(4-fluorophenyl)cyclohexyl]ethyl]-2,2-dimethyloxan-4-amine?
The InChIKey is TYSBSAYYKJVMDO-IBGZPJMESA-N. The full InChI is InChI=1S/C21H32FNO/c1-20(2)16-19(10-15-24-20)23-14-13-21(11-4-3-5-12-21)17-6-8-18(22)9-7-17/h6-9,19,23H,3-5,10-16H2,1-2H3/t19-/m0/s1.
What are the key properties of (4S)-N-[2-[1-(4-fluorophenyl)cyclohexyl]ethyl]-2,2-dimethyloxan-4-amine?
(4S)-N-[2-[1-(4-fluorophenyl)cyclohexyl]ethyl]-2,2-dimethyloxan-4-amine has a molecular weight of 333.49 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[2-[1-(4-fluorophenyl)cyclohexyl]ethyl]-2,2-dimethyloxan-4-amine is sourced from PubChem (CID 39339099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).