1-(3-chloro-2-fluorophenyl)-3,3-diethylcyclobutane-1-carboxylic acid

C15H18ClFO2 — CID 82802680

IUPAC1-(3-chloro-2-fluorophenyl)-3,3-diethylcyclobutane-1-carboxylic acid
SMILESCCC1(CC)CC(C(=O)O)(c2cccc(Cl)c2F)C1
InChIInChI=1S/C15H18ClFO2/c1-3-14(4-2)8-15(9-14,13(18)19)10-6-5-7-11(16)12(10)17/h5-7H,3-4,8-9H2,1-2H3,(H,18,19)
InChIKeyHURXXRLVYYDMOH-UHFFFAOYSA-N
MW284.76 g/mol
LogP4.40
Rot. Bonds4

About 1-(3-chloro-2-fluorophenyl)-3,3-diethylcyclobutane-1-carboxylic acid

1-(3-chloro-2-fluorophenyl)-3,3-diethylcyclobutane-1-carboxylic acid (PubChem CID 82802680) has the molecular formula C15H18ClFO2 and a molecular weight of 284.76 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-3,3-diethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-3,3-diethylcyclobutane-1-carboxylic acid
PubChem CID82802680
Molecular FormulaC15H18ClFO2
Molecular Weight284.76 g/mol
Exact Mass284.10
IUPAC Name1-(3-chloro-2-fluorophenyl)-3,3-diethylcyclobutane-1-carboxylic acid
SMILESCCC1(CC)CC(C(=O)O)(c2cccc(Cl)c2F)C1
InChIInChI=1S/C15H18ClFO2/c1-3-14(4-2)8-15(9-14,13(18)19)10-6-5-7-11(16)12(10)17/h5-7H,3-4,8-9H2,1-2H3,(H,18,19)
InChIKeyHURXXRLVYYDMOH-UHFFFAOYSA-N
XLogP4.40
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 ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-(3-chloro-2-fluorophenyl)-3,3-diethylcyclobutane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-chlorophenyl)-3,3-diethylcyclobutane-1-carboxylic acid
CID 65003856
4-(3-chloro-2-fluorophenyl)piperidine-4-carboxylic acid
CID 82803603
1-(3-chloro-2-fluorophenyl)-3-hydroxycyclobutane-1-carboxylic acid
CID 82802469
1-(2,6-dichlorophenyl)-3,3-dipropylcyclobutane-1-carboxylic acid
CID 65005288
1-(3-chloro-2-fluorophenyl)cyclopropane-1-carboxamide
CID 89184004
1-[3-chloro-2-(1-fluoroethyl)phenyl]cyclobutane-1-carboxylic acid
CID 117395054
1-(3-chloro-2-fluorophenyl)cyclobutan-1-amine;1-(3-chloro-2-fluorophenyl)cyclobutane-1-carboxamide;hydrochloride
CID 158493819
1-(3-chloro-2-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 82618262
3-[[1-(3-chloro-2-fluorophenyl)cyclopentyl]methylamino]-2-methyl-3-oxopropanoic acid
CID 122066882
5-(2,6-dichlorophenyl)spiro[2.3]hexane-5-carboxylic acid
CID 65008169
1-(4-chloro-3-fluoro-2-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117434480
1-[3-chloro-2-(1,1-difluoroethyl)phenyl]cyclohexane-1-carboxylic acid
CID 117487556

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-3,3-diethylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-3,3-diethylcyclobutane-1-carboxylic acid (CID 82802680) is 1-(3-chloro-2-fluorophenyl)-3,3-diethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-3,3-diethylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-3,3-diethylcyclobutane-1-carboxylic acid is CCC1(CC)CC(C(=O)O)(c2cccc(Cl)c2F)C1.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-3,3-diethylcyclobutane-1-carboxylic acid?
The InChIKey is HURXXRLVYYDMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFO2/c1-3-14(4-2)8-15(9-14,13(18)19)10-6-5-7-11(16)12(10)17/h5-7H,3-4,8-9H2,1-2H3,(H,18,19).
What are the key properties of 1-(3-chloro-2-fluorophenyl)-3,3-diethylcyclobutane-1-carboxylic acid?
1-(3-chloro-2-fluorophenyl)-3,3-diethylcyclobutane-1-carboxylic acid has a molecular weight of 284.76 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)-3,3-diethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 82802680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).