(4-methylcyclohexyl) 5-chloro-2-fluorobenzoate

C14H16ClFO2 — CID 60674778

IUPAC(4-methylcyclohexyl) 5-chloro-2-fluorobenzoate
SMILESCC1CCC(OC(=O)c2cc(Cl)ccc2F)CC1
InChIInChI=1S/C14H16ClFO2/c1-9-2-5-11(6-3-9)18-14(17)12-8-10(15)4-7-13(12)16/h4,7-9,11H,2-3,5-6H2,1H3
InChIKeyNVCCPIYCLQXWJB-UHFFFAOYSA-N
MW270.73 g/mol
LogP4.21
Rot. Bonds2

About (4-methylcyclohexyl) 5-chloro-2-fluorobenzoate

(4-methylcyclohexyl) 5-chloro-2-fluorobenzoate (PubChem CID 60674778) has the molecular formula C14H16ClFO2 and a molecular weight of 270.73 g/mol. Its IUPAC name is (4-methylcyclohexyl) 5-chloro-2-fluorobenzoate.

Molecular Properties

Compound Name(4-methylcyclohexyl) 5-chloro-2-fluorobenzoate
PubChem CID60674778
Molecular FormulaC14H16ClFO2
Molecular Weight270.73 g/mol
Exact Mass270.08
IUPAC Name(4-methylcyclohexyl) 5-chloro-2-fluorobenzoate
SMILESCC1CCC(OC(=O)c2cc(Cl)ccc2F)CC1
InChIInChI=1S/C14H16ClFO2/c1-9-2-5-11(6-3-9)18-14(17)12-8-10(15)4-7-13(12)16/h4,7-9,11H,2-3,5-6H2,1H3
InChIKeyNVCCPIYCLQXWJB-UHFFFAOYSA-N
XLogP4.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.73
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-methylcyclohexyl) 2-amino-5-chlorobenzoate
CID 63446664
(3,5-dimethylcyclohexyl) 5-chloro-2-fluorobenzoate
CID 64732439
(4-methylcyclohexyl) 3-amino-4-fluorobenzoate
CID 61276815
(4-methylcyclohexyl) 3-chlorosulfonyl-4-fluorobenzoate
CID 65397537
cyclohexyl 2-fluoro-5-methylbenzoate
CID 62947219
(4-methylcyclohexyl) 2,6-dichloropyridine-3-carboxylate
CID 106994582
5-chloro-2-(4-methylcyclohexyl)oxybenzoic acid
CID 55138471
(4-methylcyclohexyl) 4-amino-3,5-dichlorobenzoate
CID 82830800
(4-methylcyclohexyl) 5,6-dichloropyridine-3-carboxylate
CID 60715637
(4-methylcyclohexyl) 2-chloro-5-nitrobenzoate
CID 60630710
(4-ethylcyclohexyl) 2-amino-5-chlorobenzoate
CID 64774861
(4-methylcyclohexyl) 2-aminobenzoate
CID 543969

Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexyl) 5-chloro-2-fluorobenzoate?
The IUPAC name of (4-methylcyclohexyl) 5-chloro-2-fluorobenzoate (CID 60674778) is (4-methylcyclohexyl) 5-chloro-2-fluorobenzoate.
What is the SMILES notation for (4-methylcyclohexyl) 5-chloro-2-fluorobenzoate?
The canonical SMILES for (4-methylcyclohexyl) 5-chloro-2-fluorobenzoate is CC1CCC(OC(=O)c2cc(Cl)ccc2F)CC1.
What is the InChIKey of (4-methylcyclohexyl) 5-chloro-2-fluorobenzoate?
The InChIKey is NVCCPIYCLQXWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFO2/c1-9-2-5-11(6-3-9)18-14(17)12-8-10(15)4-7-13(12)16/h4,7-9,11H,2-3,5-6H2,1H3.
What are the key properties of (4-methylcyclohexyl) 5-chloro-2-fluorobenzoate?
(4-methylcyclohexyl) 5-chloro-2-fluorobenzoate has a molecular weight of 270.73 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexyl) 5-chloro-2-fluorobenzoate is sourced from PubChem (CID 60674778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).