[4-bromo-3-(trifluoromethyl)phenyl]-(3-chloro-4-methylpiperidin-1-yl)methanone

C14H14BrClF3NO — CID 102961808

IUPAC[4-bromo-3-(trifluoromethyl)phenyl]-(3-chloro-4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)CC1Cl
InChIInChI=1S/C14H14BrClF3NO/c1-8-4-5-20(7-12(8)16)13(21)9-2-3-11(15)10(6-9)14(17,18)19/h2-3,6,8,12H,4-5,7H2,1H3
InChIKeyLSXYUIXWQREZIG-UHFFFAOYSA-N
MW384.62 g/mol
LogP4.56
Rot. Bonds1

About [4-bromo-3-(trifluoromethyl)phenyl]-(3-chloro-4-methylpiperidin-1-yl)methanone

[4-bromo-3-(trifluoromethyl)phenyl]-(3-chloro-4-methylpiperidin-1-yl)methanone (PubChem CID 102961808) has the molecular formula C14H14BrClF3NO and a molecular weight of 384.62 g/mol. Its IUPAC name is [4-bromo-3-(trifluoromethyl)phenyl]-(3-chloro-4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-bromo-3-(trifluoromethyl)phenyl]-(3-chloro-4-methylpiperidin-1-yl)methanone
PubChem CID102961808
Molecular FormulaC14H14BrClF3NO
Molecular Weight384.62 g/mol
Exact Mass382.99
IUPAC Name[4-bromo-3-(trifluoromethyl)phenyl]-(3-chloro-4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)CC1Cl
InChIInChI=1S/C14H14BrClF3NO/c1-8-4-5-20(7-12(8)16)13(21)9-2-3-11(15)10(6-9)14(17,18)19/h2-3,6,8,12H,4-5,7H2,1H3
InChIKeyLSXYUIXWQREZIG-UHFFFAOYSA-N
XLogP4.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.62
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-3-fluorophenyl)-(3-chloro-4-methylpiperidin-1-yl)methanone
CID 107994389
(3-chloro-4-methylpiperidin-1-yl)-naphthalen-2-ylmethanone
CID 102961716
1-[4-bromo-3-(trifluoromethyl)benzoyl]piperidine-4-carbonitrile
CID 81449510
[4-bromo-3-(trifluoromethyl)phenyl]-piperidin-1-ylmethanone
CID 81425967
[(3S)-3-hydroxypyrrolidin-1-yl]-[4-methyl-3-(trifluoromethyl)phenyl]methanone
CID 143518855
[4-(methylamino)-3-(trifluoromethyl)phenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 62180624
[4-fluoro-3-(trifluoromethyl)phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 81467076
(3-aminopyrrolidin-1-yl)-[3-bromo-4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 176508133
[4-bromo-3-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 81449740
[3-(dimethylamino)pyrrolidin-1-yl]-[4-methyl-3-(trifluoromethyl)phenyl]methanone
CID 71166836
[4-amino-3-(trifluoromethyl)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 62942525
(3-chloro-4-methylpiperidin-1-yl)-(3-fluoro-5-methylphenyl)methanone
CID 102961602

Frequently Asked Questions

What is the IUPAC name of [4-bromo-3-(trifluoromethyl)phenyl]-(3-chloro-4-methylpiperidin-1-yl)methanone?
The IUPAC name of [4-bromo-3-(trifluoromethyl)phenyl]-(3-chloro-4-methylpiperidin-1-yl)methanone (CID 102961808) is [4-bromo-3-(trifluoromethyl)phenyl]-(3-chloro-4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-bromo-3-(trifluoromethyl)phenyl]-(3-chloro-4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [4-bromo-3-(trifluoromethyl)phenyl]-(3-chloro-4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)CC1Cl.
What is the InChIKey of [4-bromo-3-(trifluoromethyl)phenyl]-(3-chloro-4-methylpiperidin-1-yl)methanone?
The InChIKey is LSXYUIXWQREZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClF3NO/c1-8-4-5-20(7-12(8)16)13(21)9-2-3-11(15)10(6-9)14(17,18)19/h2-3,6,8,12H,4-5,7H2,1H3.
What are the key properties of [4-bromo-3-(trifluoromethyl)phenyl]-(3-chloro-4-methylpiperidin-1-yl)methanone?
[4-bromo-3-(trifluoromethyl)phenyl]-(3-chloro-4-methylpiperidin-1-yl)methanone has a molecular weight of 384.62 g/mol, XLogP of 4.56, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-3-(trifluoromethyl)phenyl]-(3-chloro-4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 102961808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).