1-[2-(2-chloro-4-methylcyclohexyl)propan-2-yl]-2,3,4-trifluorobenzene

C16H20ClF3 — CID 64766715

IUPAC1-[2-(2-chloro-4-methylcyclohexyl)propan-2-yl]-2,3,4-trifluorobenzene
SMILESCC1CCC(C(C)(C)c2ccc(F)c(F)c2F)C(Cl)C1
InChIInChI=1S/C16H20ClF3/c1-9-4-5-10(12(17)8-9)16(2,3)11-6-7-13(18)15(20)14(11)19/h6-7,9-10,12H,4-5,8H2,1-3H3
InChIKeyUGUHGRDILMQCMK-UHFFFAOYSA-N
MW304.78 g/mol
LogP5.43
Rot. Bonds2

About 1-[2-(2-chloro-4-methylcyclohexyl)propan-2-yl]-2,3,4-trifluorobenzene

1-[2-(2-chloro-4-methylcyclohexyl)propan-2-yl]-2,3,4-trifluorobenzene (PubChem CID 64766715) has the molecular formula C16H20ClF3 and a molecular weight of 304.78 g/mol. Its IUPAC name is 1-[2-(2-chloro-4-methylcyclohexyl)propan-2-yl]-2,3,4-trifluorobenzene.

Molecular Properties

Compound Name1-[2-(2-chloro-4-methylcyclohexyl)propan-2-yl]-2,3,4-trifluorobenzene
PubChem CID64766715
Molecular FormulaC16H20ClF3
Molecular Weight304.78 g/mol
Exact Mass304.12
IUPAC Name1-[2-(2-chloro-4-methylcyclohexyl)propan-2-yl]-2,3,4-trifluorobenzene
SMILESCC1CCC(C(C)(C)c2ccc(F)c(F)c2F)C(Cl)C1
InChIInChI=1S/C16H20ClF3/c1-9-4-5-10(12(17)8-9)16(2,3)11-6-7-13(18)15(20)14(11)19/h6-7,9-10,12H,4-5,8H2,1-3H3
InChIKeyUGUHGRDILMQCMK-UHFFFAOYSA-N
XLogP5.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.78
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-4-methylcyclohexyl)propan-2-yl]-2,3,4-trifluorobenzene?
The IUPAC name of 1-[2-(2-chloro-4-methylcyclohexyl)propan-2-yl]-2,3,4-trifluorobenzene (CID 64766715) is 1-[2-(2-chloro-4-methylcyclohexyl)propan-2-yl]-2,3,4-trifluorobenzene.
What is the SMILES notation for 1-[2-(2-chloro-4-methylcyclohexyl)propan-2-yl]-2,3,4-trifluorobenzene?
The canonical SMILES for 1-[2-(2-chloro-4-methylcyclohexyl)propan-2-yl]-2,3,4-trifluorobenzene is CC1CCC(C(C)(C)c2ccc(F)c(F)c2F)C(Cl)C1.
What is the InChIKey of 1-[2-(2-chloro-4-methylcyclohexyl)propan-2-yl]-2,3,4-trifluorobenzene?
The InChIKey is UGUHGRDILMQCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClF3/c1-9-4-5-10(12(17)8-9)16(2,3)11-6-7-13(18)15(20)14(11)19/h6-7,9-10,12H,4-5,8H2,1-3H3.
What are the key properties of 1-[2-(2-chloro-4-methylcyclohexyl)propan-2-yl]-2,3,4-trifluorobenzene?
1-[2-(2-chloro-4-methylcyclohexyl)propan-2-yl]-2,3,4-trifluorobenzene has a molecular weight of 304.78 g/mol, XLogP of 5.43, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-4-methylcyclohexyl)propan-2-yl]-2,3,4-trifluorobenzene is sourced from PubChem (CID 64766715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).