1-[(3-chloro-4-fluorophenyl)methyl]-3-ethylcyclopentane-1-carboxylic acid

C15H18ClFO2 — CID 103041924

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-3-ethylcyclopentane-1-carboxylic acid
SMILESCCC1CCC(Cc2ccc(F)c(Cl)c2)(C(=O)O)C1
InChIInChI=1S/C15H18ClFO2/c1-2-10-5-6-15(8-10,14(18)19)9-11-3-4-13(17)12(16)7-11/h3-4,7,10H,2,5-6,8-9H2,1H3,(H,18,19)
InChIKeyFDFIBTXOSJNXTF-UHFFFAOYSA-N
MW284.76 g/mol
LogP4.30
Rot. Bonds4

About 1-[(3-chloro-4-fluorophenyl)methyl]-3-ethylcyclopentane-1-carboxylic acid

1-[(3-chloro-4-fluorophenyl)methyl]-3-ethylcyclopentane-1-carboxylic acid (PubChem CID 103041924) has the molecular formula C15H18ClFO2 and a molecular weight of 284.76 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-3-ethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-3-ethylcyclopentane-1-carboxylic acid
PubChem CID103041924
Molecular FormulaC15H18ClFO2
Molecular Weight284.76 g/mol
Exact Mass284.10
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-3-ethylcyclopentane-1-carboxylic acid
SMILESCCC1CCC(Cc2ccc(F)c(Cl)c2)(C(=O)O)C1
InChIInChI=1S/C15H18ClFO2/c1-2-10-5-6-15(8-10,14(18)19)9-11-3-4-13(17)12(16)7-11/h3-4,7,10H,2,5-6,8-9H2,1H3,(H,18,19)
InChIKeyFDFIBTXOSJNXTF-UHFFFAOYSA-N
XLogP4.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.76
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-3-ethylcyclopentane-1-carboxylic acid?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-3-ethylcyclopentane-1-carboxylic acid (CID 103041924) is 1-[(3-chloro-4-fluorophenyl)methyl]-3-ethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-3-ethylcyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-3-ethylcyclopentane-1-carboxylic acid is CCC1CCC(Cc2ccc(F)c(Cl)c2)(C(=O)O)C1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-3-ethylcyclopentane-1-carboxylic acid?
The InChIKey is FDFIBTXOSJNXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFO2/c1-2-10-5-6-15(8-10,14(18)19)9-11-3-4-13(17)12(16)7-11/h3-4,7,10H,2,5-6,8-9H2,1H3,(H,18,19).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-3-ethylcyclopentane-1-carboxylic acid?
1-[(3-chloro-4-fluorophenyl)methyl]-3-ethylcyclopentane-1-carboxylic acid has a molecular weight of 284.76 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-3-ethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 103041924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).