butyl 4-(2,2,3,3,3-pentafluoropropyl)cyclohexane-1-carboxylate

C14H21F5O2 — CID 89114370

IUPACbutyl 4-(2,2,3,3,3-pentafluoropropyl)cyclohexane-1-carboxylate
SMILESCCCCOC(=O)C1CCC(CC(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C14H21F5O2/c1-2-3-8-21-12(20)11-6-4-10(5-7-11)9-13(15,16)14(17,18)19/h10-11H,2-9H2,1H3
InChIKeyBOJYKQLKISDPCX-UHFFFAOYSA-N
MW316.31 g/mol
LogP4.72
Rot. Bonds6

About butyl 4-(2,2,3,3,3-pentafluoropropyl)cyclohexane-1-carboxylate

butyl 4-(2,2,3,3,3-pentafluoropropyl)cyclohexane-1-carboxylate (PubChem CID 89114370) has the molecular formula C14H21F5O2 and a molecular weight of 316.31 g/mol. Its IUPAC name is butyl 4-(2,2,3,3,3-pentafluoropropyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-(2,2,3,3,3-pentafluoropropyl)cyclohexane-1-carboxylate
PubChem CID89114370
Molecular FormulaC14H21F5O2
Molecular Weight316.31 g/mol
Exact Mass316.15
IUPAC Namebutyl 4-(2,2,3,3,3-pentafluoropropyl)cyclohexane-1-carboxylate
SMILESCCCCOC(=O)C1CCC(CC(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C14H21F5O2/c1-2-3-8-21-12(20)11-6-4-10(5-7-11)9-13(15,16)14(17,18)19/h10-11H,2-9H2,1H3
InChIKeyBOJYKQLKISDPCX-UHFFFAOYSA-N
XLogP4.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze butyl 4-(2,2,3,3,3-pentafluoropropyl)cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl 4-(2-fluoroethyl)cyclohexane-1-carboxylate
CID 70829178
butyl 4-(trifluoromethylsulfonyloxymethyl)cyclohexane-1-carboxylate
CID 89114371
butyl 4-carbonofluoridoylcyclohexane-1-carboxylate
CID 155468002
pentadecyl cyclopropanecarboxylate
CID 560133
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
1-O-butyl 4-O-tert-butyl cyclohexane-1,4-dicarboxylate
CID 66984653
4-[4-(4-butoxycarbonylcyclohexanecarbonyl)oxybutoxycarbonyl]cyclohexane-1-carboxylic acid
CID 118066352
hexadecyl cyclopropanecarboxylate;silver
CID 87290012
4-formyloxybutyl 4-butylcyclohexane-1-carboxylate
CID 90194300
4-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983917
cis-butyl (1R,3S)-3-hydroxycyclopentane-1-carboxylate
CID 165351670
4-heptoxycarbonylcyclohexane-1-carboxylic acid
CID 66984396

Frequently Asked Questions

What is the IUPAC name of butyl 4-(2,2,3,3,3-pentafluoropropyl)cyclohexane-1-carboxylate?
The IUPAC name of butyl 4-(2,2,3,3,3-pentafluoropropyl)cyclohexane-1-carboxylate (CID 89114370) is butyl 4-(2,2,3,3,3-pentafluoropropyl)cyclohexane-1-carboxylate.
What is the SMILES notation for butyl 4-(2,2,3,3,3-pentafluoropropyl)cyclohexane-1-carboxylate?
The canonical SMILES for butyl 4-(2,2,3,3,3-pentafluoropropyl)cyclohexane-1-carboxylate is CCCCOC(=O)C1CCC(CC(F)(F)C(F)(F)F)CC1.
What is the InChIKey of butyl 4-(2,2,3,3,3-pentafluoropropyl)cyclohexane-1-carboxylate?
The InChIKey is BOJYKQLKISDPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F5O2/c1-2-3-8-21-12(20)11-6-4-10(5-7-11)9-13(15,16)14(17,18)19/h10-11H,2-9H2,1H3.
What are the key properties of butyl 4-(2,2,3,3,3-pentafluoropropyl)cyclohexane-1-carboxylate?
butyl 4-(2,2,3,3,3-pentafluoropropyl)cyclohexane-1-carboxylate has a molecular weight of 316.31 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(2,2,3,3,3-pentafluoropropyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 89114370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).