2-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]-1,4-difluorobenzene

C16H21ClF2 — CID 63472251

IUPAC2-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]-1,4-difluorobenzene
SMILESCC(C)C1CCC(Cl)C(Cc2cc(F)ccc2F)C1
InChIInChI=1S/C16H21ClF2/c1-10(2)11-3-5-15(17)12(7-11)8-13-9-14(18)4-6-16(13)19/h4,6,9-12,15H,3,5,7-8H2,1-2H3
InChIKeyMZRUOQAGZFMGEG-UHFFFAOYSA-N
MW286.79 g/mol
LogP5.19
Rot. Bonds3

About 2-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]-1,4-difluorobenzene

2-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]-1,4-difluorobenzene (PubChem CID 63472251) has the molecular formula C16H21ClF2 and a molecular weight of 286.79 g/mol. Its IUPAC name is 2-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]-1,4-difluorobenzene.

Molecular Properties

Compound Name2-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]-1,4-difluorobenzene
PubChem CID63472251
Molecular FormulaC16H21ClF2
Molecular Weight286.79 g/mol
Exact Mass286.13
IUPAC Name2-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]-1,4-difluorobenzene
SMILESCC(C)C1CCC(Cl)C(Cc2cc(F)ccc2F)C1
InChIInChI=1S/C16H21ClF2/c1-10(2)11-3-5-15(17)12(7-11)8-13-9-14(18)4-6-16(13)19/h4,6,9-12,15H,3,5,7-8H2,1-2H3
InChIKeyMZRUOQAGZFMGEG-UHFFFAOYSA-N
XLogP5.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.79
LogP ≤ 55.19
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

2-[(2-chloro-5-fluorophenyl)methyl]-4-propan-2-ylcyclohexan-1-amine
CID 102616757
1-chloro-2-[(2,5-difluorophenyl)methyl]cycloheptane
CID 55219699
1-bromo-2-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-4-fluorobenzene
CID 63471295
1,3-dichloro-2-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]benzene
CID 55191506
2-[(2,4-difluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 81013566
3-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]thiophene
CID 63472632
2-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]-1,3,5-trimethylbenzene
CID 63471293
1-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]-2-nitrobenzene
CID 63470537
2-cyclopropyl-N-[(2,5-difluorophenyl)methyl]propan-1-amine
CID 115592592
3-[(2,5-difluorophenyl)methyl]-2-methylcyclopentan-1-amine
CID 64910057
2-(2,5-difluorophenyl)-4-propan-2-ylcyclohexan-1-amine
CID 81013651
[2-(2,5-difluorophenyl)-4-propan-2-ylcyclohexyl]methanamine
CID 81011940

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]-1,4-difluorobenzene?
The IUPAC name of 2-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]-1,4-difluorobenzene (CID 63472251) is 2-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]-1,4-difluorobenzene.
What is the SMILES notation for 2-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]-1,4-difluorobenzene?
The canonical SMILES for 2-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]-1,4-difluorobenzene is CC(C)C1CCC(Cl)C(Cc2cc(F)ccc2F)C1.
What is the InChIKey of 2-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]-1,4-difluorobenzene?
The InChIKey is MZRUOQAGZFMGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClF2/c1-10(2)11-3-5-15(17)12(7-11)8-13-9-14(18)4-6-16(13)19/h4,6,9-12,15H,3,5,7-8H2,1-2H3.
What are the key properties of 2-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]-1,4-difluorobenzene?
2-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]-1,4-difluorobenzene has a molecular weight of 286.79 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]-1,4-difluorobenzene is sourced from PubChem (CID 63472251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).