2-[2-(4-tert-butylcyclohexyl)-2-chloroethyl]-1-chloro-3-fluorobenzene

C18H25Cl2F — CID 63518313

IUPAC2-[2-(4-tert-butylcyclohexyl)-2-chloroethyl]-1-chloro-3-fluorobenzene
SMILESCC(C)(C)C1CCC(C(Cl)Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C18H25Cl2F/c1-18(2,3)13-9-7-12(8-10-13)16(20)11-14-15(19)5-4-6-17(14)21/h4-6,12-13,16H,7-11H2,1-3H3
InChIKeyXIPGFUXDVZCTSK-UHFFFAOYSA-N
MW331.30 g/mol
LogP6.48
Rot. Bonds3

About 2-[2-(4-tert-butylcyclohexyl)-2-chloroethyl]-1-chloro-3-fluorobenzene

2-[2-(4-tert-butylcyclohexyl)-2-chloroethyl]-1-chloro-3-fluorobenzene (PubChem CID 63518313) has the molecular formula C18H25Cl2F and a molecular weight of 331.30 g/mol. Its IUPAC name is 2-[2-(4-tert-butylcyclohexyl)-2-chloroethyl]-1-chloro-3-fluorobenzene.

Molecular Properties

Compound Name2-[2-(4-tert-butylcyclohexyl)-2-chloroethyl]-1-chloro-3-fluorobenzene
PubChem CID63518313
Molecular FormulaC18H25Cl2F
Molecular Weight331.30 g/mol
Exact Mass330.13
IUPAC Name2-[2-(4-tert-butylcyclohexyl)-2-chloroethyl]-1-chloro-3-fluorobenzene
SMILESCC(C)(C)C1CCC(C(Cl)Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C18H25Cl2F/c1-18(2,3)13-9-7-12(8-10-13)16(20)11-14-15(19)5-4-6-17(14)21/h4-6,12-13,16H,7-11H2,1-3H3
InChIKeyXIPGFUXDVZCTSK-UHFFFAOYSA-N
XLogP6.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.30
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(4-tert-butylcyclohexyl)-2-(2-chloro-6-fluorophenyl)ethanamine
CID 63528053
4-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]oxane
CID 63016065
2-(2-chloro-6-fluorophenyl)-1-cyclopropylethanamine
CID 61078474
1-[2-(4-tert-butylcyclohexyl)-2-chloroethyl]-4-chlorobenzene
CID 63542999
1-chloro-2-[2-chloro-2-(2-methylcyclopentyl)ethyl]-3-fluorobenzene
CID 107183519
2-(2-chloro-6-fluorophenyl)-1-(3-ethylcyclopentyl)ethanamine
CID 65412373
1-chloro-2-(2-chloro-3-cyclohexylpropyl)-3-fluorobenzene
CID 63517970
1-(2-chloro-6-fluorophenyl)-3-cyclopropylbutan-2-amine
CID 83153746
1-chloro-2-(2-chloropropyl)-3-fluorobenzene
CID 63016068
N-(4-tert-butylcyclohexyl)-2-(2-chloro-6-fluorophenyl)acetamide;carbonic acid
CID 22076120
4-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]-3-methyloxane
CID 114241696
3-(2-chloro-6-fluorophenyl)-2-methylpropan-1-ol
CID 66059359

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylcyclohexyl)-2-chloroethyl]-1-chloro-3-fluorobenzene?
The IUPAC name of 2-[2-(4-tert-butylcyclohexyl)-2-chloroethyl]-1-chloro-3-fluorobenzene (CID 63518313) is 2-[2-(4-tert-butylcyclohexyl)-2-chloroethyl]-1-chloro-3-fluorobenzene.
What is the SMILES notation for 2-[2-(4-tert-butylcyclohexyl)-2-chloroethyl]-1-chloro-3-fluorobenzene?
The canonical SMILES for 2-[2-(4-tert-butylcyclohexyl)-2-chloroethyl]-1-chloro-3-fluorobenzene is CC(C)(C)C1CCC(C(Cl)Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of 2-[2-(4-tert-butylcyclohexyl)-2-chloroethyl]-1-chloro-3-fluorobenzene?
The InChIKey is XIPGFUXDVZCTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25Cl2F/c1-18(2,3)13-9-7-12(8-10-13)16(20)11-14-15(19)5-4-6-17(14)21/h4-6,12-13,16H,7-11H2,1-3H3.
What are the key properties of 2-[2-(4-tert-butylcyclohexyl)-2-chloroethyl]-1-chloro-3-fluorobenzene?
2-[2-(4-tert-butylcyclohexyl)-2-chloroethyl]-1-chloro-3-fluorobenzene has a molecular weight of 331.30 g/mol, XLogP of 6.48, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butylcyclohexyl)-2-chloroethyl]-1-chloro-3-fluorobenzene is sourced from PubChem (CID 63518313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).