(3,5-dimethylcyclohexyl) 5-chloro-2-fluorobenzoate

C15H18ClFO2 — CID 64732439

IUPAC(3,5-dimethylcyclohexyl) 5-chloro-2-fluorobenzoate
SMILESCC1CC(C)CC(OC(=O)c2cc(Cl)ccc2F)C1
InChIInChI=1S/C15H18ClFO2/c1-9-5-10(2)7-12(6-9)19-15(18)13-8-11(16)3-4-14(13)17/h3-4,8-10,12H,5-7H2,1-2H3
InChIKeyGNQKXDVFPPTXNR-UHFFFAOYSA-N
MW284.76 g/mol
LogP4.46
Rot. Bonds2

About (3,5-dimethylcyclohexyl) 5-chloro-2-fluorobenzoate

(3,5-dimethylcyclohexyl) 5-chloro-2-fluorobenzoate (PubChem CID 64732439) has the molecular formula C15H18ClFO2 and a molecular weight of 284.76 g/mol. Its IUPAC name is (3,5-dimethylcyclohexyl) 5-chloro-2-fluorobenzoate.

Molecular Properties

Compound Name(3,5-dimethylcyclohexyl) 5-chloro-2-fluorobenzoate
PubChem CID64732439
Molecular FormulaC15H18ClFO2
Molecular Weight284.76 g/mol
Exact Mass284.10
IUPAC Name(3,5-dimethylcyclohexyl) 5-chloro-2-fluorobenzoate
SMILESCC1CC(C)CC(OC(=O)c2cc(Cl)ccc2F)C1
InChIInChI=1S/C15H18ClFO2/c1-9-5-10(2)7-12(6-9)19-15(18)13-8-11(16)3-4-14(13)17/h3-4,8-10,12H,5-7H2,1-2H3
InChIKeyGNQKXDVFPPTXNR-UHFFFAOYSA-N
XLogP4.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.76
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-methylcyclohexyl) 5-chloro-2-fluorobenzoate
CID 60674778
(4-methylcyclohexyl) 2-amino-5-chlorobenzoate
CID 63446664
(3,5-dimethylcyclohexyl) benzoate
CID 15157091
(3,5-dimethylcyclohexyl) 2-sulfanylbenzoate
CID 107018891
(3,5-dimethylcyclohexyl) 4-bromo-2-sulfanylbenzoate
CID 107018897
cyclohexyl 2-fluoro-5-methylbenzoate
CID 62947219
(3,5-dimethylcyclohexyl) 2-(methylamino)benzoate
CID 64731834
5-chloro-2-fluorobenzoyl chloride
CID 2773604
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4-dichlorobenzoate
CID 13293303
(3,4-dimethylcyclohexyl) 5-chloro-2-nitrobenzoate
CID 64744369
(3,5-dimethylcyclohexyl) 2-bromopyridine-3-carboxylate
CID 114036367
(3-methoxycyclohexyl) 2-fluoro-5-sulfanylbenzoate
CID 107018803

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylcyclohexyl) 5-chloro-2-fluorobenzoate?
The IUPAC name of (3,5-dimethylcyclohexyl) 5-chloro-2-fluorobenzoate (CID 64732439) is (3,5-dimethylcyclohexyl) 5-chloro-2-fluorobenzoate.
What is the SMILES notation for (3,5-dimethylcyclohexyl) 5-chloro-2-fluorobenzoate?
The canonical SMILES for (3,5-dimethylcyclohexyl) 5-chloro-2-fluorobenzoate is CC1CC(C)CC(OC(=O)c2cc(Cl)ccc2F)C1.
What is the InChIKey of (3,5-dimethylcyclohexyl) 5-chloro-2-fluorobenzoate?
The InChIKey is GNQKXDVFPPTXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFO2/c1-9-5-10(2)7-12(6-9)19-15(18)13-8-11(16)3-4-14(13)17/h3-4,8-10,12H,5-7H2,1-2H3.
What are the key properties of (3,5-dimethylcyclohexyl) 5-chloro-2-fluorobenzoate?
(3,5-dimethylcyclohexyl) 5-chloro-2-fluorobenzoate has a molecular weight of 284.76 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylcyclohexyl) 5-chloro-2-fluorobenzoate is sourced from PubChem (CID 64732439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).