4-tert-butyl-1-chloro-2-[(3,3-difluorocyclopentyl)methyl]cyclohexane

C16H27ClF2 — CID 114225012

IUPAC4-tert-butyl-1-chloro-2-[(3,3-difluorocyclopentyl)methyl]cyclohexane
SMILESCC(C)(C)C1CCC(Cl)C(CC2CCC(F)(F)C2)C1
InChIInChI=1S/C16H27ClF2/c1-15(2,3)13-4-5-14(17)12(9-13)8-11-6-7-16(18,19)10-11/h11-14H,4-10H2,1-3H3
InChIKeyFRGYIVZPOFFLOP-UHFFFAOYSA-N
MW292.84 g/mol
LogP5.88
Rot. Bonds2

About 4-tert-butyl-1-chloro-2-[(3,3-difluorocyclopentyl)methyl]cyclohexane

4-tert-butyl-1-chloro-2-[(3,3-difluorocyclopentyl)methyl]cyclohexane (PubChem CID 114225012) has the molecular formula C16H27ClF2 and a molecular weight of 292.84 g/mol. Its IUPAC name is 4-tert-butyl-1-chloro-2-[(3,3-difluorocyclopentyl)methyl]cyclohexane.

Molecular Properties

Compound Name4-tert-butyl-1-chloro-2-[(3,3-difluorocyclopentyl)methyl]cyclohexane
PubChem CID114225012
Molecular FormulaC16H27ClF2
Molecular Weight292.84 g/mol
Exact Mass292.18
IUPAC Name4-tert-butyl-1-chloro-2-[(3,3-difluorocyclopentyl)methyl]cyclohexane
SMILESCC(C)(C)C1CCC(Cl)C(CC2CCC(F)(F)C2)C1
InChIInChI=1S/C16H27ClF2/c1-15(2,3)13-4-5-14(17)12(9-13)8-11-6-7-16(18,19)10-11/h11-14H,4-10H2,1-3H3
InChIKeyFRGYIVZPOFFLOP-UHFFFAOYSA-N
XLogP5.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.84
LogP ≤ 55.88
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-chloro-2-[(2S)-4-[3-(fluoromethyl)cyclopentyl]-2,4-dimethylpentyl]cyclohexane
CID 89751760
1-Chloro-4-propan-2-yl-2-(trifluoromethyl)cyclohexane
CID 155056523
1-Tert-butyl-4-chloro-2,3-difluorocyclohexane
CID 166561447
1-Tert-butyl-4-chloro-2,5-difluorocyclohexane
CID 166561588
5-Tert-butyl-2-chloro-1,3-difluorocyclohexane
CID 166561589
1-Chloro-2-[(3,3-difluorocyclopentyl)methyl]-4-propylcyclohexane
CID 114225011
1-Chloro-2-[(3,3-difluorocyclopentyl)methyl]-4-propan-2-ylcyclohexane
CID 114225016
2-Chloro-1-[1-(3,3-difluorocyclopentyl)-2-methylpropan-2-yl]-4-methylcyclohexane
CID 114225317
3-[3-Chloro-2-(chloromethyl)-2-cyclopentylpropyl]-1,1-difluorocyclohexane
CID 114225467
1-(1-Chloro-2-methylpropan-2-yl)-3-(trifluoromethyl)cyclohexane
CID 165484984
4-Tert-butyl-1-chloro-2-hexylcyclohexane
CID 55192256
4-Tert-butyl-1-chloro-2-(cyclopentylmethyl)cyclohexane
CID 63459703

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-chloro-2-[(3,3-difluorocyclopentyl)methyl]cyclohexane?
The IUPAC name of 4-tert-butyl-1-chloro-2-[(3,3-difluorocyclopentyl)methyl]cyclohexane (CID 114225012) is 4-tert-butyl-1-chloro-2-[(3,3-difluorocyclopentyl)methyl]cyclohexane.
What is the SMILES notation for 4-tert-butyl-1-chloro-2-[(3,3-difluorocyclopentyl)methyl]cyclohexane?
The canonical SMILES for 4-tert-butyl-1-chloro-2-[(3,3-difluorocyclopentyl)methyl]cyclohexane is CC(C)(C)C1CCC(Cl)C(CC2CCC(F)(F)C2)C1.
What is the InChIKey of 4-tert-butyl-1-chloro-2-[(3,3-difluorocyclopentyl)methyl]cyclohexane?
The InChIKey is FRGYIVZPOFFLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClF2/c1-15(2,3)13-4-5-14(17)12(9-13)8-11-6-7-16(18,19)10-11/h11-14H,4-10H2,1-3H3.
What are the key properties of 4-tert-butyl-1-chloro-2-[(3,3-difluorocyclopentyl)methyl]cyclohexane?
4-tert-butyl-1-chloro-2-[(3,3-difluorocyclopentyl)methyl]cyclohexane has a molecular weight of 292.84 g/mol, XLogP of 5.88, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-chloro-2-[(3,3-difluorocyclopentyl)methyl]cyclohexane is sourced from PubChem (CID 114225012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).