(2S)-1-[(3R,4R)-4-(3-fluorophenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-amine

C18H29FN2 — CID 118248864

IUPAC(2S)-1-[(3R,4R)-4-(3-fluorophenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-amine
SMILESCC(C)[C@H](N)CN1CC[C@@](C)(c2cccc(F)c2)[C@@H](C)C1
InChIInChI=1S/C18H29FN2/c1-13(2)17(20)12-21-9-8-18(4,14(3)11-21)15-6-5-7-16(19)10-15/h5-7,10,13-14,17H,8-9,11-12,20H2,1-4H3/t14-,17+,18+/m0/s1
InChIKeyFQYXTABBQBLPBK-BMGDILEWSA-N
MW292.44 g/mol
LogP3.41
Rot. Bonds4

About (2S)-1-[(3R,4R)-4-(3-fluorophenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-amine

(2S)-1-[(3R,4R)-4-(3-fluorophenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-amine (PubChem CID 118248864) has the molecular formula C18H29FN2 and a molecular weight of 292.44 g/mol. Its IUPAC name is (2S)-1-[(3R,4R)-4-(3-fluorophenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-amine.

Molecular Properties

Compound Name(2S)-1-[(3R,4R)-4-(3-fluorophenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-amine
PubChem CID118248864
Molecular FormulaC18H29FN2
Molecular Weight292.44 g/mol
Exact Mass292.23
IUPAC Name(2S)-1-[(3R,4R)-4-(3-fluorophenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-amine
SMILESCC(C)[C@H](N)CN1CC[C@@](C)(c2cccc(F)c2)[C@@H](C)C1
InChIInChI=1S/C18H29FN2/c1-13(2)17(20)12-21-9-8-18(4,14(3)11-21)15-6-5-7-16(19)10-15/h5-7,10,13-14,17H,8-9,11-12,20H2,1-4H3/t14-,17+,18+/m0/s1
InChIKeyFQYXTABBQBLPBK-BMGDILEWSA-N
XLogP3.41
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R,4R)-4-(3-fluorophenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-amine?
The IUPAC name of (2S)-1-[(3R,4R)-4-(3-fluorophenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-amine (CID 118248864) is (2S)-1-[(3R,4R)-4-(3-fluorophenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-amine.
What is the SMILES notation for (2S)-1-[(3R,4R)-4-(3-fluorophenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-amine?
The canonical SMILES for (2S)-1-[(3R,4R)-4-(3-fluorophenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-amine is CC(C)[C@H](N)CN1CC[C@@](C)(c2cccc(F)c2)[C@@H](C)C1.
What is the InChIKey of (2S)-1-[(3R,4R)-4-(3-fluorophenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-amine?
The InChIKey is FQYXTABBQBLPBK-BMGDILEWSA-N. The full InChI is InChI=1S/C18H29FN2/c1-13(2)17(20)12-21-9-8-18(4,14(3)11-21)15-6-5-7-16(19)10-15/h5-7,10,13-14,17H,8-9,11-12,20H2,1-4H3/t14-,17+,18+/m0/s1.
What are the key properties of (2S)-1-[(3R,4R)-4-(3-fluorophenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-amine?
(2S)-1-[(3R,4R)-4-(3-fluorophenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-amine has a molecular weight of 292.44 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R,4R)-4-(3-fluorophenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-amine is sourced from PubChem (CID 118248864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).