(2-chloro-4,5-difluorophenyl)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone

C14H16ClF2NO — CID 29056304

IUPAC(2-chloro-4,5-difluorophenyl)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
SMILESC[C@@H]1C[C@H](C)CN(C(=O)c2cc(F)c(F)cc2Cl)C1
InChIInChI=1S/C14H16ClF2NO/c1-8-3-9(2)7-18(6-8)14(19)10-4-12(16)13(17)5-11(10)15/h4-5,8-9H,3,6-7H2,1-2H3/t8-,9+
InChIKeyIMSFIVYEZFDDPY-DTORHVGOSA-N
MW287.74 g/mol
LogP3.74
Rot. Bonds1

About (2-chloro-4,5-difluorophenyl)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone

(2-chloro-4,5-difluorophenyl)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone (PubChem CID 29056304) has the molecular formula C14H16ClF2NO and a molecular weight of 287.74 g/mol. Its IUPAC name is (2-chloro-4,5-difluorophenyl)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4,5-difluorophenyl)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
PubChem CID29056304
Molecular FormulaC14H16ClF2NO
Molecular Weight287.74 g/mol
Exact Mass287.09
IUPAC Name(2-chloro-4,5-difluorophenyl)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
SMILESC[C@@H]1C[C@H](C)CN(C(=O)c2cc(F)c(F)cc2Cl)C1
InChIInChI=1S/C14H16ClF2NO/c1-8-3-9(2)7-18(6-8)14(19)10-4-12(16)13(17)5-11(10)15/h4-5,8-9H,3,6-7H2,1-2H3/t8-,9+
InChIKeyIMSFIVYEZFDDPY-DTORHVGOSA-N
XLogP3.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(5-amino-2,4-dichlorophenyl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 100804437
(2-chloro-4,5-difluorophenyl)-pyrrolidin-1-ylmethanone
CID 875976
(2-chloro-4,5-difluorophenyl)-(3-methoxypiperidin-1-yl)methanone
CID 91830057
1-(2-chloro-4,5-difluorobenzoyl)-4-methylpiperidine-2-carboxylic acid
CID 114421364
(3-aminopiperidin-1-yl)-(2-chloro-4,5-difluorophenyl)methanone;hydrochloride
CID 119380155
(2-chloro-4,5-difluorophenyl)-(2,6-dimethylpiperidin-1-yl)methanone
CID 600139
[(2S)-2-[(1S)-1-aminoethyl]morpholin-4-yl]-(2-chloro-4,5-difluorophenyl)methanone
CID 99716788
4-chloro-5-(3,4-dimethylpyrrolidine-1-carbonyl)-2-fluorobenzenesulfonamide
CID 79179813
[1-(2,4-dichloro-5-fluorobenzoyl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 52718033
(3-amino-5-methylpiperidin-1-yl)-(2-chloro-5-methylsulfanylphenyl)methanone
CID 79994151
(4-bromo-2-chloro-5-fluorophenyl)-(3-methylpiperazin-1-yl)methanone
CID 176730225
2-[1-(2-chloro-4,5-difluorobenzoyl)piperidin-4-yl]acetic acid
CID 78979755

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4,5-difluorophenyl)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone?
The IUPAC name of (2-chloro-4,5-difluorophenyl)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone (CID 29056304) is (2-chloro-4,5-difluorophenyl)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone.
What is the SMILES notation for (2-chloro-4,5-difluorophenyl)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone?
The canonical SMILES for (2-chloro-4,5-difluorophenyl)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone is C[C@@H]1C[C@H](C)CN(C(=O)c2cc(F)c(F)cc2Cl)C1.
What is the InChIKey of (2-chloro-4,5-difluorophenyl)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone?
The InChIKey is IMSFIVYEZFDDPY-DTORHVGOSA-N. The full InChI is InChI=1S/C14H16ClF2NO/c1-8-3-9(2)7-18(6-8)14(19)10-4-12(16)13(17)5-11(10)15/h4-5,8-9H,3,6-7H2,1-2H3/t8-,9+.
What are the key properties of (2-chloro-4,5-difluorophenyl)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone?
(2-chloro-4,5-difluorophenyl)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone has a molecular weight of 287.74 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4,5-difluorophenyl)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone is sourced from PubChem (CID 29056304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).