[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate

C19H25ClFNO3 — CID 23822377

IUPAC[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
SMILESCC(C)(C)C1CCC(C(=O)OCC(=O)Nc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C19H25ClFNO3/c1-19(2,3)13-6-4-12(5-7-13)18(24)25-11-17(23)22-16-9-8-14(20)10-15(16)21/h8-10,12-13H,4-7,11H2,1-3H3,(H,22,23)
InChIKeySRWQZMJNXMQWQS-UHFFFAOYSA-N
MW369.86 g/mol
LogP4.81
Rot. Bonds4

About [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate

[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate (PubChem CID 23822377) has the molecular formula C19H25ClFNO3 and a molecular weight of 369.86 g/mol. Its IUPAC name is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
PubChem CID23822377
Molecular FormulaC19H25ClFNO3
Molecular Weight369.86 g/mol
Exact Mass369.15
IUPAC Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
SMILESCC(C)(C)C1CCC(C(=O)OCC(=O)Nc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C19H25ClFNO3/c1-19(2,3)13-6-4-12(5-7-13)18(24)25-11-17(23)22-16-9-8-14(20)10-15(16)21/h8-10,12-13H,4-7,11H2,1-3H3,(H,22,23)
InChIKeySRWQZMJNXMQWQS-UHFFFAOYSA-N
XLogP4.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.86
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
CID 2353626
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
CID 8708974
[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
CID 3513683
[2-(3-acetamidoanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
CID 7794425
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782627
[2-(5-chloro-2-methylanilino)-2-oxoethyl] cyclopentanecarboxylate
CID 2356187
[2-(2,5-dichloroanilino)-2-oxoethyl] cyclopentanecarboxylate
CID 8020275
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] cyclopropanecarboxylate
CID 2352785
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065488
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11932942
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 5191970
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932109

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate?
The IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate (CID 23822377) is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate.
What is the SMILES notation for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate?
The canonical SMILES for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate is CC(C)(C)C1CCC(C(=O)OCC(=O)Nc2ccc(Cl)cc2F)CC1.
What is the InChIKey of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate?
The InChIKey is SRWQZMJNXMQWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClFNO3/c1-19(2,3)13-6-4-12(5-7-13)18(24)25-11-17(23)22-16-9-8-14(20)10-15(16)21/h8-10,12-13H,4-7,11H2,1-3H3,(H,22,23).
What are the key properties of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate?
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate has a molecular weight of 369.86 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 23822377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).