ethyl 2-[4-(4-chloro-2,3-difluorophenyl)cyclohexyl]acetate

C16H19ClF2O2 — CID 174866389

IUPACethyl 2-[4-(4-chloro-2,3-difluorophenyl)cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(c2ccc(Cl)c(F)c2F)CC1
InChIInChI=1S/C16H19ClF2O2/c1-2-21-14(20)9-10-3-5-11(6-4-10)12-7-8-13(17)16(19)15(12)18/h7-8,10-11H,2-6,9H2,1H3
InChIKeyIHEVQGHCYTXRPK-UHFFFAOYSA-N
MW316.78 g/mol
LogP4.85
Rot. Bonds4

About ethyl 2-[4-(4-chloro-2,3-difluorophenyl)cyclohexyl]acetate

ethyl 2-[4-(4-chloro-2,3-difluorophenyl)cyclohexyl]acetate (PubChem CID 174866389) has the molecular formula C16H19ClF2O2 and a molecular weight of 316.78 g/mol. Its IUPAC name is ethyl 2-[4-(4-chloro-2,3-difluorophenyl)cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-chloro-2,3-difluorophenyl)cyclohexyl]acetate
PubChem CID174866389
Molecular FormulaC16H19ClF2O2
Molecular Weight316.78 g/mol
Exact Mass316.10
IUPAC Nameethyl 2-[4-(4-chloro-2,3-difluorophenyl)cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(c2ccc(Cl)c(F)c2F)CC1
InChIInChI=1S/C16H19ClF2O2/c1-2-21-14(20)9-10-3-5-11(6-4-10)12-7-8-13(17)16(19)15(12)18/h7-8,10-11H,2-6,9H2,1H3
InChIKeyIHEVQGHCYTXRPK-UHFFFAOYSA-N
XLogP4.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.78
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]acetic acid
CID 130281438
ethyl 2-[4-(2,4-difluoro-6-methylphenyl)cyclohexyl]acetate
CID 150550402
ethyl 2-[(3-chloro-2-fluorobenzoyl)-cyclopropylamino]acetate
CID 80977006
ethyl 2-[4-(aminomethyl)cyclohexyl]acetate
CID 70333182
ethyl 2-(4-chloro-3-fluoro-2-methylphenyl)acetate
CID 171030020
ethyl 2-[4-[4-(2-bromoacetyl)phenyl]cyclohexyl]acetate
CID 86634685
ethyl 2-(4-bromocyclohexyl)acetate
CID 54545940
ethyl 2-(4,4-dimethylcyclohexyl)acetate
CID 23001036
ethyl (3S)-3-amino-3-(3,6-dichloro-2-fluorophenyl)propanoate;hydrochloride
CID 171235294
ethyl 2-(4-chloro-2,3-dihydro-1H-inden-1-yl)acetate
CID 23549532
ethyl 4-chloro-2,3-difluorobenzoate
CID 46311295
ethyl 2-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxycyclohexyl]acetate
CID 167388788

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-chloro-2,3-difluorophenyl)cyclohexyl]acetate?
The IUPAC name of ethyl 2-[4-(4-chloro-2,3-difluorophenyl)cyclohexyl]acetate (CID 174866389) is ethyl 2-[4-(4-chloro-2,3-difluorophenyl)cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[4-(4-chloro-2,3-difluorophenyl)cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[4-(4-chloro-2,3-difluorophenyl)cyclohexyl]acetate is CCOC(=O)CC1CCC(c2ccc(Cl)c(F)c2F)CC1.
What is the InChIKey of ethyl 2-[4-(4-chloro-2,3-difluorophenyl)cyclohexyl]acetate?
The InChIKey is IHEVQGHCYTXRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF2O2/c1-2-21-14(20)9-10-3-5-11(6-4-10)12-7-8-13(17)16(19)15(12)18/h7-8,10-11H,2-6,9H2,1H3.
What are the key properties of ethyl 2-[4-(4-chloro-2,3-difluorophenyl)cyclohexyl]acetate?
ethyl 2-[4-(4-chloro-2,3-difluorophenyl)cyclohexyl]acetate has a molecular weight of 316.78 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-chloro-2,3-difluorophenyl)cyclohexyl]acetate is sourced from PubChem (CID 174866389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).