(2R,4S)-1-tert-butyl-4-(fluoromethyl)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)piperidine

C17H27F2N — CID 155148126

IUPAC(2R,4S)-1-tert-butyl-4-(fluoromethyl)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)piperidine
SMILESCC1([C@H]2C[C@@H](CF)CCN2C(C)(C)C)C=CC(F)=CC1
InChIInChI=1S/C17H27F2N/c1-16(2,3)20-10-7-13(12-18)11-15(20)17(4)8-5-14(19)6-9-17/h5-6,8,13,15H,7,9-12H2,1-4H3/t13-,15+,17?/m0/s1
InChIKeyLNXLYKGFAILZHF-GZJFXKPMSA-N
MW283.41 g/mol
LogP4.65
Rot. Bonds2

About (2R,4S)-1-tert-butyl-4-(fluoromethyl)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)piperidine

(2R,4S)-1-tert-butyl-4-(fluoromethyl)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)piperidine (PubChem CID 155148126) has the molecular formula C17H27F2N and a molecular weight of 283.41 g/mol. Its IUPAC name is (2R,4S)-1-tert-butyl-4-(fluoromethyl)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)piperidine.

Molecular Properties

Compound Name(2R,4S)-1-tert-butyl-4-(fluoromethyl)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)piperidine
PubChem CID155148126
Molecular FormulaC17H27F2N
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Name(2R,4S)-1-tert-butyl-4-(fluoromethyl)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)piperidine
SMILESCC1([C@H]2C[C@@H](CF)CCN2C(C)(C)C)C=CC(F)=CC1
InChIInChI=1S/C17H27F2N/c1-16(2,3)20-10-7-13(12-18)11-15(20)17(4)8-5-14(19)6-9-17/h5-6,8,13,15H,7,9-12H2,1-4H3/t13-,15+,17?/m0/s1
InChIKeyLNXLYKGFAILZHF-GZJFXKPMSA-N
XLogP4.65
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-tert-butyl-4-(fluoromethyl)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)piperidine?
The IUPAC name of (2R,4S)-1-tert-butyl-4-(fluoromethyl)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)piperidine (CID 155148126) is (2R,4S)-1-tert-butyl-4-(fluoromethyl)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)piperidine.
What is the SMILES notation for (2R,4S)-1-tert-butyl-4-(fluoromethyl)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)piperidine?
The canonical SMILES for (2R,4S)-1-tert-butyl-4-(fluoromethyl)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)piperidine is CC1([C@H]2C[C@@H](CF)CCN2C(C)(C)C)C=CC(F)=CC1.
What is the InChIKey of (2R,4S)-1-tert-butyl-4-(fluoromethyl)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)piperidine?
The InChIKey is LNXLYKGFAILZHF-GZJFXKPMSA-N. The full InChI is InChI=1S/C17H27F2N/c1-16(2,3)20-10-7-13(12-18)11-15(20)17(4)8-5-14(19)6-9-17/h5-6,8,13,15H,7,9-12H2,1-4H3/t13-,15+,17?/m0/s1.
What are the key properties of (2R,4S)-1-tert-butyl-4-(fluoromethyl)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)piperidine?
(2R,4S)-1-tert-butyl-4-(fluoromethyl)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)piperidine has a molecular weight of 283.41 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-tert-butyl-4-(fluoromethyl)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)piperidine is sourced from PubChem (CID 155148126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).