1-(iodomethyl)-4-propyl-1-(3,3,3-trifluoropropoxy)cyclohexane

C13H22F3IO — CID 114774959

IUPAC1-(iodomethyl)-4-propyl-1-(3,3,3-trifluoropropoxy)cyclohexane
SMILESCCCC1CCC(CI)(OCCC(F)(F)F)CC1
InChIInChI=1S/C13H22F3IO/c1-2-3-11-4-6-12(10-17,7-5-11)18-9-8-13(14,15)16/h11H,2-10H2,1H3
InChIKeyBBSDXJVLPKMBHI-UHFFFAOYSA-N
MW378.22 g/mol
LogP5.12
Rot. Bonds6

About 1-(iodomethyl)-4-propyl-1-(3,3,3-trifluoropropoxy)cyclohexane

1-(iodomethyl)-4-propyl-1-(3,3,3-trifluoropropoxy)cyclohexane (PubChem CID 114774959) has the molecular formula C13H22F3IO and a molecular weight of 378.22 g/mol. Its IUPAC name is 1-(iodomethyl)-4-propyl-1-(3,3,3-trifluoropropoxy)cyclohexane.

Molecular Properties

Compound Name1-(iodomethyl)-4-propyl-1-(3,3,3-trifluoropropoxy)cyclohexane
PubChem CID114774959
Molecular FormulaC13H22F3IO
Molecular Weight378.22 g/mol
Exact Mass378.07
IUPAC Name1-(iodomethyl)-4-propyl-1-(3,3,3-trifluoropropoxy)cyclohexane
SMILESCCCC1CCC(CI)(OCCC(F)(F)F)CC1
InChIInChI=1S/C13H22F3IO/c1-2-3-11-4-6-12(10-17,7-5-11)18-9-8-13(14,15)16/h11H,2-10H2,1H3
InChIKeyBBSDXJVLPKMBHI-UHFFFAOYSA-N
XLogP5.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.22
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[1,1,1,3,3,3-Hexafluoro-2-(2-methylbutoxy)propan-2-yl]cyclohexane
CID 58969682
(2-Ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexane
CID 89363105
2-(3,3,4,4-Tetrafluoropentoxy)propan-2-ylcyclohexane
CID 89565500
1-(1,1-Difluoro-5-iodooctoxy)-2,3-difluoro-4-methylcyclohexane
CID 117792615
2,3-Difluoro-1-(5-iodooctoxy)-4-methylcyclohexane
CID 117792616
1,1-Difluoro-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]cyclohexane
CID 117861690
2,3-Difluoro-1-(4-iodoheptyl)-4-methoxycyclohexane
CID 118103254
1-(1,1-Difluoroethyl)-4-(propan-2-yloxymethyl)cyclohexane
CID 118200687
4-Ethyl-1-methoxy-1-(trifluoromethyl)cyclohexane
CID 124189149
1-(Fluoromethoxy)-4-(4-iodoheptyl)cyclohexane
CID 132160501
4-(3,3-Dimethylbutyl)-1-methoxy-1-(trifluoromethyl)cyclohexane
CID 134170809
4-(2,2-Dimethylpropyl)-1-methoxy-1-(trifluoromethyl)cyclohexane
CID 134170811

Frequently Asked Questions

What is the IUPAC name of 1-(iodomethyl)-4-propyl-1-(3,3,3-trifluoropropoxy)cyclohexane?
The IUPAC name of 1-(iodomethyl)-4-propyl-1-(3,3,3-trifluoropropoxy)cyclohexane (CID 114774959) is 1-(iodomethyl)-4-propyl-1-(3,3,3-trifluoropropoxy)cyclohexane.
What is the SMILES notation for 1-(iodomethyl)-4-propyl-1-(3,3,3-trifluoropropoxy)cyclohexane?
The canonical SMILES for 1-(iodomethyl)-4-propyl-1-(3,3,3-trifluoropropoxy)cyclohexane is CCCC1CCC(CI)(OCCC(F)(F)F)CC1.
What is the InChIKey of 1-(iodomethyl)-4-propyl-1-(3,3,3-trifluoropropoxy)cyclohexane?
The InChIKey is BBSDXJVLPKMBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3IO/c1-2-3-11-4-6-12(10-17,7-5-11)18-9-8-13(14,15)16/h11H,2-10H2,1H3.
What are the key properties of 1-(iodomethyl)-4-propyl-1-(3,3,3-trifluoropropoxy)cyclohexane?
1-(iodomethyl)-4-propyl-1-(3,3,3-trifluoropropoxy)cyclohexane has a molecular weight of 378.22 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(iodomethyl)-4-propyl-1-(3,3,3-trifluoropropoxy)cyclohexane is sourced from PubChem (CID 114774959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).