(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)propan-1-amine

C21H28FNOS — CID 123374453

IUPAC(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)propan-1-amine
SMILESCC1(C)C[C@H]([C@H](CCNCc2cccs2)c2ccc(F)cc2)CCO1
InChIInChI=1S/C21H28FNOS/c1-21(2)14-17(10-12-24-21)20(16-5-7-18(22)8-6-16)9-11-23-15-19-4-3-13-25-19/h3-8,13,17,20,23H,9-12,14-15H2,1-2H3/t17-,20-/m1/s1
InChIKeyCCXIUXMTHCRYBI-YLJYHZDGSA-N
MW361.53 g/mol
LogP5.36
Rot. Bonds7

About (3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)propan-1-amine

(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)propan-1-amine (PubChem CID 123374453) has the molecular formula C21H28FNOS and a molecular weight of 361.53 g/mol. Its IUPAC name is (3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)propan-1-amine
PubChem CID123374453
Molecular FormulaC21H28FNOS
Molecular Weight361.53 g/mol
Exact Mass361.19
IUPAC Name(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)propan-1-amine
SMILESCC1(C)C[C@H]([C@H](CCNCc2cccs2)c2ccc(F)cc2)CCO1
InChIInChI=1S/C21H28FNOS/c1-21(2)14-17(10-12-24-21)20(16-5-7-18(22)8-6-16)9-11-23-15-19-4-3-13-25-19/h3-8,13,17,20,23H,9-12,14-15H2,1-2H3/t17-,20-/m1/s1
InChIKeyCCXIUXMTHCRYBI-YLJYHZDGSA-N
XLogP5.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.53
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)propan-1-amine?
The IUPAC name of (3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)propan-1-amine (CID 123374453) is (3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)propan-1-amine.
What is the SMILES notation for (3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)propan-1-amine?
The canonical SMILES for (3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)propan-1-amine is CC1(C)C[C@H]([C@H](CCNCc2cccs2)c2ccc(F)cc2)CCO1.
What is the InChIKey of (3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)propan-1-amine?
The InChIKey is CCXIUXMTHCRYBI-YLJYHZDGSA-N. The full InChI is InChI=1S/C21H28FNOS/c1-21(2)14-17(10-12-24-21)20(16-5-7-18(22)8-6-16)9-11-23-15-19-4-3-13-25-19/h3-8,13,17,20,23H,9-12,14-15H2,1-2H3/t17-,20-/m1/s1.
What are the key properties of (3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)propan-1-amine?
(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)propan-1-amine has a molecular weight of 361.53 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)propan-1-amine is sourced from PubChem (CID 123374453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).