1-[3-(2-fluoro-3-methylphenyl)piperidin-1-yl]-4-(trifluoromethyl)pent-4-en-1-one

C18H21F4NO — CID 176577239

IUPAC1-[3-(2-fluoro-3-methylphenyl)piperidin-1-yl]-4-(trifluoromethyl)pent-4-en-1-one
SMILESC=C(CCC(=O)N1CCCC(c2cccc(C)c2F)C1)C(F)(F)F
InChIInChI=1S/C18H21F4NO/c1-12-5-3-7-15(17(12)19)14-6-4-10-23(11-14)16(24)9-8-13(2)18(20,21)22/h3,5,7,14H,2,4,6,8-11H2,1H3
InChIKeyVXPSLKFVAMQWIP-UHFFFAOYSA-N
MW343.36 g/mol
LogP4.74
Rot. Bonds4

About 1-[3-(2-fluoro-3-methylphenyl)piperidin-1-yl]-4-(trifluoromethyl)pent-4-en-1-one

1-[3-(2-fluoro-3-methylphenyl)piperidin-1-yl]-4-(trifluoromethyl)pent-4-en-1-one (PubChem CID 176577239) has the molecular formula C18H21F4NO and a molecular weight of 343.36 g/mol. Its IUPAC name is 1-[3-(2-fluoro-3-methylphenyl)piperidin-1-yl]-4-(trifluoromethyl)pent-4-en-1-one.

Molecular Properties

Compound Name1-[3-(2-fluoro-3-methylphenyl)piperidin-1-yl]-4-(trifluoromethyl)pent-4-en-1-one
PubChem CID176577239
Molecular FormulaC18H21F4NO
Molecular Weight343.36 g/mol
Exact Mass343.16
IUPAC Name1-[3-(2-fluoro-3-methylphenyl)piperidin-1-yl]-4-(trifluoromethyl)pent-4-en-1-one
SMILESC=C(CCC(=O)N1CCCC(c2cccc(C)c2F)C1)C(F)(F)F
InChIInChI=1S/C18H21F4NO/c1-12-5-3-7-15(17(12)19)14-6-4-10-23(11-14)16(24)9-8-13(2)18(20,21)22/h3,5,7,14H,2,4,6,8-11H2,1H3
InChIKeyVXPSLKFVAMQWIP-UHFFFAOYSA-N
XLogP4.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-1-[(3R)-3-(2-methylphenyl)piperidin-1-yl]pentan-1-one
CID 28769074
methyl 2-fluoro-3-[(3S)-1-propanoylpiperidin-3-yl]benzoate
CID 176578685
N-[2-[3-(2-fluoro-3-hydroxyphenyl)piperidin-1-yl]-2-oxoethyl]-N-methylprop-2-enamide
CID 166410798
1-[3-[(3R)-3-(2-methylphenyl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one
CID 96580971
3-methyl-1-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one
CID 95296201
1-[(3R)-3-(2-methylphenyl)piperidin-1-yl]-2-pyridin-2-ylethanone
CID 99973517
1-[3-(2-fluoro-3-hydroxyphenyl)piperidin-1-yl]-2-(oxan-3-yloxy)ethanone
CID 166284035
(3R)-N-(2-methoxy-2-methylpropyl)-3-(2-methylphenyl)piperidine-1-carboxamide
CID 126431344
1-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]-3-propan-2-yloxypropan-1-one
CID 95295911
4-ethoxy-1-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one
CID 94821461
(2,3-difluoro-4-methoxyphenyl)-[3-(2-methylphenyl)piperidin-1-yl]methanone
CID 70718855
3-[1-(bicyclo[1.1.0]butane-1-carbonyl)piperidin-3-yl]-2-fluorobenzoic acid
CID 176577112

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-fluoro-3-methylphenyl)piperidin-1-yl]-4-(trifluoromethyl)pent-4-en-1-one?
The IUPAC name of 1-[3-(2-fluoro-3-methylphenyl)piperidin-1-yl]-4-(trifluoromethyl)pent-4-en-1-one (CID 176577239) is 1-[3-(2-fluoro-3-methylphenyl)piperidin-1-yl]-4-(trifluoromethyl)pent-4-en-1-one.
What is the SMILES notation for 1-[3-(2-fluoro-3-methylphenyl)piperidin-1-yl]-4-(trifluoromethyl)pent-4-en-1-one?
The canonical SMILES for 1-[3-(2-fluoro-3-methylphenyl)piperidin-1-yl]-4-(trifluoromethyl)pent-4-en-1-one is C=C(CCC(=O)N1CCCC(c2cccc(C)c2F)C1)C(F)(F)F.
What is the InChIKey of 1-[3-(2-fluoro-3-methylphenyl)piperidin-1-yl]-4-(trifluoromethyl)pent-4-en-1-one?
The InChIKey is VXPSLKFVAMQWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F4NO/c1-12-5-3-7-15(17(12)19)14-6-4-10-23(11-14)16(24)9-8-13(2)18(20,21)22/h3,5,7,14H,2,4,6,8-11H2,1H3.
What are the key properties of 1-[3-(2-fluoro-3-methylphenyl)piperidin-1-yl]-4-(trifluoromethyl)pent-4-en-1-one?
1-[3-(2-fluoro-3-methylphenyl)piperidin-1-yl]-4-(trifluoromethyl)pent-4-en-1-one has a molecular weight of 343.36 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-fluoro-3-methylphenyl)piperidin-1-yl]-4-(trifluoromethyl)pent-4-en-1-one is sourced from PubChem (CID 176577239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).