(4S)-4-[(4R)-2,2-dimethyloxan-4-yl]-4-(3-fluoro-4-methylphenyl)-1-(3-methylphenyl)butan-1-amine

C25H34FNO — CID 123897901

IUPAC(4S)-4-[(4R)-2,2-dimethyloxan-4-yl]-4-(3-fluoro-4-methylphenyl)-1-(3-methylphenyl)butan-1-amine
SMILESCc1cccc(C(N)CC[C@H](c2ccc(C)c(F)c2)[C@@H]2CCOC(C)(C)C2)c1
InChIInChI=1S/C25H34FNO/c1-17-6-5-7-20(14-17)24(27)11-10-22(19-9-8-18(2)23(26)15-19)21-12-13-28-25(3,4)16-21/h5-9,14-15,21-22,24H,10-13,16,27H2,1-4H3/t21-,22-,24?/m1/s1
InChIKeyHGDONJXQKSQLDS-GNLJQLLCSA-N
MW383.55 g/mol
LogP6.21
Rot. Bonds6

About (4S)-4-[(4R)-2,2-dimethyloxan-4-yl]-4-(3-fluoro-4-methylphenyl)-1-(3-methylphenyl)butan-1-amine

(4S)-4-[(4R)-2,2-dimethyloxan-4-yl]-4-(3-fluoro-4-methylphenyl)-1-(3-methylphenyl)butan-1-amine (PubChem CID 123897901) has the molecular formula C25H34FNO and a molecular weight of 383.55 g/mol. Its IUPAC name is (4S)-4-[(4R)-2,2-dimethyloxan-4-yl]-4-(3-fluoro-4-methylphenyl)-1-(3-methylphenyl)butan-1-amine.

Molecular Properties

Compound Name(4S)-4-[(4R)-2,2-dimethyloxan-4-yl]-4-(3-fluoro-4-methylphenyl)-1-(3-methylphenyl)butan-1-amine
PubChem CID123897901
Molecular FormulaC25H34FNO
Molecular Weight383.55 g/mol
Exact Mass383.26
IUPAC Name(4S)-4-[(4R)-2,2-dimethyloxan-4-yl]-4-(3-fluoro-4-methylphenyl)-1-(3-methylphenyl)butan-1-amine
SMILESCc1cccc(C(N)CC[C@H](c2ccc(C)c(F)c2)[C@@H]2CCOC(C)(C)C2)c1
InChIInChI=1S/C25H34FNO/c1-17-6-5-7-20(14-17)24(27)11-10-22(19-9-8-18(2)23(26)15-19)21-12-13-28-25(3,4)16-21/h5-9,14-15,21-22,24H,10-13,16,27H2,1-4H3/t21-,22-,24?/m1/s1
InChIKeyHGDONJXQKSQLDS-GNLJQLLCSA-N
XLogP6.21
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.55
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(4R)-2,2-dimethyloxan-4-yl]-4-(3-fluoro-4-methylphenyl)-1-(3-methylphenyl)butan-1-amine?
The IUPAC name of (4S)-4-[(4R)-2,2-dimethyloxan-4-yl]-4-(3-fluoro-4-methylphenyl)-1-(3-methylphenyl)butan-1-amine (CID 123897901) is (4S)-4-[(4R)-2,2-dimethyloxan-4-yl]-4-(3-fluoro-4-methylphenyl)-1-(3-methylphenyl)butan-1-amine.
What is the SMILES notation for (4S)-4-[(4R)-2,2-dimethyloxan-4-yl]-4-(3-fluoro-4-methylphenyl)-1-(3-methylphenyl)butan-1-amine?
The canonical SMILES for (4S)-4-[(4R)-2,2-dimethyloxan-4-yl]-4-(3-fluoro-4-methylphenyl)-1-(3-methylphenyl)butan-1-amine is Cc1cccc(C(N)CC[C@H](c2ccc(C)c(F)c2)[C@@H]2CCOC(C)(C)C2)c1.
What is the InChIKey of (4S)-4-[(4R)-2,2-dimethyloxan-4-yl]-4-(3-fluoro-4-methylphenyl)-1-(3-methylphenyl)butan-1-amine?
The InChIKey is HGDONJXQKSQLDS-GNLJQLLCSA-N. The full InChI is InChI=1S/C25H34FNO/c1-17-6-5-7-20(14-17)24(27)11-10-22(19-9-8-18(2)23(26)15-19)21-12-13-28-25(3,4)16-21/h5-9,14-15,21-22,24H,10-13,16,27H2,1-4H3/t21-,22-,24?/m1/s1.
What are the key properties of (4S)-4-[(4R)-2,2-dimethyloxan-4-yl]-4-(3-fluoro-4-methylphenyl)-1-(3-methylphenyl)butan-1-amine?
(4S)-4-[(4R)-2,2-dimethyloxan-4-yl]-4-(3-fluoro-4-methylphenyl)-1-(3-methylphenyl)butan-1-amine has a molecular weight of 383.55 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(4R)-2,2-dimethyloxan-4-yl]-4-(3-fluoro-4-methylphenyl)-1-(3-methylphenyl)butan-1-amine is sourced from PubChem (CID 123897901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).