1-butoxy-4-(trifluoromethyl)cyclohexane-1-carbaldehyde

C12H19F3O2 — CID 155200981

IUPAC1-butoxy-4-(trifluoromethyl)cyclohexane-1-carbaldehyde
SMILESCCCCOC1(C=O)CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H19F3O2/c1-2-3-8-17-11(9-16)6-4-10(5-7-11)12(13,14)15/h9-10H,2-8H2,1H3
InChIKeyKEUJZRIVLSEOQP-UHFFFAOYSA-N
MW252.28 g/mol
LogP3.49
Rot. Bonds5

About 1-butoxy-4-(trifluoromethyl)cyclohexane-1-carbaldehyde

1-butoxy-4-(trifluoromethyl)cyclohexane-1-carbaldehyde (PubChem CID 155200981) has the molecular formula C12H19F3O2 and a molecular weight of 252.28 g/mol. Its IUPAC name is 1-butoxy-4-(trifluoromethyl)cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name1-butoxy-4-(trifluoromethyl)cyclohexane-1-carbaldehyde
PubChem CID155200981
Molecular FormulaC12H19F3O2
Molecular Weight252.28 g/mol
Exact Mass252.13
IUPAC Name1-butoxy-4-(trifluoromethyl)cyclohexane-1-carbaldehyde
SMILESCCCCOC1(C=O)CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H19F3O2/c1-2-3-8-17-11(9-16)6-4-10(5-7-11)12(13,14)15/h9-10H,2-8H2,1H3
InChIKeyKEUJZRIVLSEOQP-UHFFFAOYSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Ethoxycyclohexane-1-carbaldehyde
CID 105430518
1-Methoxy-4-methylcyclohexane-1-carbaldehyde
CID 130591098
2-(4,4-Difluorocyclohexyl)-2-methoxyacetaldehyde
CID 155819576
4,4-Difluoro-1-methoxycyclohexane-1-carbaldehyde
CID 155821930
4-Methoxy-4-(trifluoromethyl)cyclohexanecarbaldehyde
CID 84723085
3-(1-Ethoxy-4,4-difluorocyclohexyl)propanal
CID 122552727
4-(Trifluoromethyl)-1-(2,2,3-trimethylbutoxy)cyclohexane-1-carbaldehyde
CID 134199491
1-(2-Methylpropoxy)-4-(trifluoromethyl)cyclohexane-1-carbaldehyde
CID 146330728
2-Methyl-2-(3-methylbutoxy)-1-[4-(trifluoromethyl)cyclohexyl]propan-1-one
CID 155200982
1-(2,2-Dimethylbutoxy)-4-(trifluoromethyl)cyclohexane-1-carbaldehyde
CID 163715171
1-[1-(2,2,3,3-Tetrafluoropropoxy)cyclohexyl]ethanone
CID 167251937
2-Methyl-1-[1-(2,2,3,3-tetrafluoropropoxy)cyclohexyl]propan-1-one
CID 176614493

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-(trifluoromethyl)cyclohexane-1-carbaldehyde?
The IUPAC name of 1-butoxy-4-(trifluoromethyl)cyclohexane-1-carbaldehyde (CID 155200981) is 1-butoxy-4-(trifluoromethyl)cyclohexane-1-carbaldehyde.
What is the SMILES notation for 1-butoxy-4-(trifluoromethyl)cyclohexane-1-carbaldehyde?
The canonical SMILES for 1-butoxy-4-(trifluoromethyl)cyclohexane-1-carbaldehyde is CCCCOC1(C=O)CCC(C(F)(F)F)CC1.
What is the InChIKey of 1-butoxy-4-(trifluoromethyl)cyclohexane-1-carbaldehyde?
The InChIKey is KEUJZRIVLSEOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O2/c1-2-3-8-17-11(9-16)6-4-10(5-7-11)12(13,14)15/h9-10H,2-8H2,1H3.
What are the key properties of 1-butoxy-4-(trifluoromethyl)cyclohexane-1-carbaldehyde?
1-butoxy-4-(trifluoromethyl)cyclohexane-1-carbaldehyde has a molecular weight of 252.28 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-(trifluoromethyl)cyclohexane-1-carbaldehyde is sourced from PubChem (CID 155200981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).