(3S)-1-[[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]methyl]-3-propan-2-ylpiperidine

C16H25F2NO — CID 163644112

IUPAC(3S)-1-[[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]methyl]-3-propan-2-ylpiperidine
SMILESCC(C)[C@@H]1CCCN(CC2C=C(OC(F)F)C=CC2)C1
InChIInChI=1S/C16H25F2NO/c1-12(2)14-6-4-8-19(11-14)10-13-5-3-7-15(9-13)20-16(17)18/h3,7,9,12-14,16H,4-6,8,10-11H2,1-2H3/t13?,14-/m1/s1
InChIKeyIGTQQEMHPGLCNZ-ARLHGKGLSA-N
MW285.38 g/mol
LogP4.05
Rot. Bonds5

About (3S)-1-[[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]methyl]-3-propan-2-ylpiperidine

(3S)-1-[[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]methyl]-3-propan-2-ylpiperidine (PubChem CID 163644112) has the molecular formula C16H25F2NO and a molecular weight of 285.38 g/mol. Its IUPAC name is (3S)-1-[[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]methyl]-3-propan-2-ylpiperidine.

Molecular Properties

Compound Name(3S)-1-[[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]methyl]-3-propan-2-ylpiperidine
PubChem CID163644112
Molecular FormulaC16H25F2NO
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Name(3S)-1-[[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]methyl]-3-propan-2-ylpiperidine
SMILESCC(C)[C@@H]1CCCN(CC2C=C(OC(F)F)C=CC2)C1
InChIInChI=1S/C16H25F2NO/c1-12(2)14-6-4-8-19(11-14)10-13-5-3-7-15(9-13)20-16(17)18/h3,7,9,12-14,16H,4-6,8,10-11H2,1-2H3/t13?,14-/m1/s1
InChIKeyIGTQQEMHPGLCNZ-ARLHGKGLSA-N
XLogP4.05
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S)-1-[[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]methyl]-3-propan-2-ylpiperidine with MolForge

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Related Compounds

7-methoxy-2-methyl-3,4,4a,8a-tetrahydro-1H-isoquinoline
CID 130246078
1-[(2E,4Z)-2-(1-fluoroethenyl)-3-methoxyhexa-2,4-dienyl]-3-methyl-5-(trifluoromethyl)piperidine
CID 144347147
1-[[1-Methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methyl]piperidine
CID 166883185
2-[(1S)-5-methoxy-3-(trifluoromethyl)cyclohepta-3,5-dien-1-yl]-N,N-dimethylethanamine
CID 167080864
12-Methyl-2-oxa-12-azatricyclo[13.4.0.04,9]nonadeca-1(15),3,5,7,18-pentaene
CID 56636282
4-(3-Methoxy-4,6-dimethylcyclohexa-2,4-dien-1-yl)-1-methylpiperidine
CID 126490204
1-[2-(4-Butan-2-ylcyclohexa-1,5-dien-1-yl)oxyethyl]-3-methylpiperidine
CID 141773509
3-ethenyl-1-[(Z,5Z)-5-[(6E)-3-methoxy-6-propylidenecyclohexa-2,4-dien-1-ylidene]oct-6-en-3-yl]-4-methylpiperidine
CID 143350365
(4Z)-4-[(Z)-2,3-dimethoxybut-2-enylidene]-3-ethenyl-1-methylpiperidine;ethane
CID 143866566
4-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienyl]-1-methylpiperidine
CID 144151476
1-(Cyclopropylmethyl)-3-(2-methoxycyclohexa-1,3-dien-1-yl)piperidine
CID 173641401
(3Z)-12-methyl-2-oxa-12-azatricyclo[13.4.0.04,9]nonadeca-1(15),3,5,7,18-pentaene
CID 20509356

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]methyl]-3-propan-2-ylpiperidine?
The IUPAC name of (3S)-1-[[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]methyl]-3-propan-2-ylpiperidine (CID 163644112) is (3S)-1-[[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]methyl]-3-propan-2-ylpiperidine.
What is the SMILES notation for (3S)-1-[[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]methyl]-3-propan-2-ylpiperidine?
The canonical SMILES for (3S)-1-[[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]methyl]-3-propan-2-ylpiperidine is CC(C)[C@@H]1CCCN(CC2C=C(OC(F)F)C=CC2)C1.
What is the InChIKey of (3S)-1-[[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]methyl]-3-propan-2-ylpiperidine?
The InChIKey is IGTQQEMHPGLCNZ-ARLHGKGLSA-N. The full InChI is InChI=1S/C16H25F2NO/c1-12(2)14-6-4-8-19(11-14)10-13-5-3-7-15(9-13)20-16(17)18/h3,7,9,12-14,16H,4-6,8,10-11H2,1-2H3/t13?,14-/m1/s1.
What are the key properties of (3S)-1-[[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]methyl]-3-propan-2-ylpiperidine?
(3S)-1-[[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]methyl]-3-propan-2-ylpiperidine has a molecular weight of 285.38 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]methyl]-3-propan-2-ylpiperidine is sourced from PubChem (CID 163644112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).