butyl 3,3-difluorocyclobutane-1-carboxylate

C9H14F2O2 — CID 59382823

IUPACbutyl 3,3-difluorocyclobutane-1-carboxylate
SMILESCCCCOC(=O)C1CC(F)(F)C1
InChIInChI=1S/C9H14F2O2/c1-2-3-4-13-8(12)7-5-9(10,11)6-7/h7H,2-6H2,1H3
InChIKeyJHPBCXLQUCYGLA-UHFFFAOYSA-N
MW192.20 g/mol
LogP2.38
Rot. Bonds4

About butyl 3,3-difluorocyclobutane-1-carboxylate

butyl 3,3-difluorocyclobutane-1-carboxylate (PubChem CID 59382823) has the molecular formula C9H14F2O2 and a molecular weight of 192.20 g/mol. Its IUPAC name is butyl 3,3-difluorocyclobutane-1-carboxylate.

Molecular Properties

Compound Namebutyl 3,3-difluorocyclobutane-1-carboxylate
PubChem CID59382823
Molecular FormulaC9H14F2O2
Molecular Weight192.20 g/mol
Exact Mass192.10
IUPAC Namebutyl 3,3-difluorocyclobutane-1-carboxylate
SMILESCCCCOC(=O)C1CC(F)(F)C1
InChIInChI=1S/C9H14F2O2/c1-2-3-4-13-8(12)7-5-9(10,11)6-7/h7H,2-6H2,1H3
InChIKeyJHPBCXLQUCYGLA-UHFFFAOYSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.20
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-carbonofluoridoylcyclohexane-1-carboxylate
CID 155468002
butyl 2,2-dimethylcyclopropane-1-carboxylate
CID 12505854
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
pentadecyl cyclopropanecarboxylate
CID 560133
4-[4-(4-butoxycarbonylcyclohexanecarbonyl)oxybutoxycarbonyl]cyclohexane-1-carboxylic acid
CID 118066352
butyl 4-(2-fluoroethyl)cyclohexane-1-carboxylate
CID 70829178
butyl 8,8-dimethyl-6-oxo-7-oxa-5-azaspiro[3.4]octane-2-carboxylate
CID 166759913
hexadecyl cyclopropanecarboxylate;silver
CID 87290012
cis-butyl (1R,3S)-3-hydroxycyclopentane-1-carboxylate
CID 165351670
3-O-butyl 1-O-pentyl cyclohexane-1,3-dicarboxylate
CID 66984581
butyl 4-[(E)-3,3-difluoroprop-1-enyl]cyclohexane-1-carboxylate
CID 66827594
nonyl cyclopentanecarboxylate
CID 575427

Frequently Asked Questions

What is the IUPAC name of butyl 3,3-difluorocyclobutane-1-carboxylate?
The IUPAC name of butyl 3,3-difluorocyclobutane-1-carboxylate (CID 59382823) is butyl 3,3-difluorocyclobutane-1-carboxylate.
What is the SMILES notation for butyl 3,3-difluorocyclobutane-1-carboxylate?
The canonical SMILES for butyl 3,3-difluorocyclobutane-1-carboxylate is CCCCOC(=O)C1CC(F)(F)C1.
What is the InChIKey of butyl 3,3-difluorocyclobutane-1-carboxylate?
The InChIKey is JHPBCXLQUCYGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2O2/c1-2-3-4-13-8(12)7-5-9(10,11)6-7/h7H,2-6H2,1H3.
What are the key properties of butyl 3,3-difluorocyclobutane-1-carboxylate?
butyl 3,3-difluorocyclobutane-1-carboxylate has a molecular weight of 192.20 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3,3-difluorocyclobutane-1-carboxylate is sourced from PubChem (CID 59382823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).