3-(2-chlorobutyl)-1,1-difluorocyclohexane

C10H17ClF2 — CID 126974576

IUPAC3-(2-chlorobutyl)-1,1-difluorocyclohexane
SMILESCCC(Cl)CC1CCCC(F)(F)C1
InChIInChI=1S/C10H17ClF2/c1-2-9(11)6-8-4-3-5-10(12,13)7-8/h8-9H,2-7H2,1H3
InChIKeyWIXFVEQGVUFESY-UHFFFAOYSA-N
MW210.69 g/mol
LogP4.22
Rot. Bonds3

About 3-(2-chlorobutyl)-1,1-difluorocyclohexane

3-(2-chlorobutyl)-1,1-difluorocyclohexane (PubChem CID 126974576) has the molecular formula C10H17ClF2 and a molecular weight of 210.69 g/mol. Its IUPAC name is 3-(2-chlorobutyl)-1,1-difluorocyclohexane.

Molecular Properties

Compound Name3-(2-chlorobutyl)-1,1-difluorocyclohexane
PubChem CID126974576
Molecular FormulaC10H17ClF2
Molecular Weight210.69 g/mol
Exact Mass210.10
IUPAC Name3-(2-chlorobutyl)-1,1-difluorocyclohexane
SMILESCCC(Cl)CC1CCCC(F)(F)C1
InChIInChI=1S/C10H17ClF2/c1-2-9(11)6-8-4-3-5-10(12,13)7-8/h8-9H,2-7H2,1H3
InChIKeyWIXFVEQGVUFESY-UHFFFAOYSA-N
XLogP4.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.69
LogP ≤ 54.22
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

3-(2-chloro-3-methylbutyl)-1,1-difluorocyclohexane
CID 130487710
(3R)-1,1-difluoro-3-(2-methylpropyl)cyclohexane
CID 121406277
4-(3,3-difluorocyclohexyl)-2,3-dimethyl-N-propan-2-ylbutan-1-amine
CID 114225502
3-(2-chloro-3-methylbutyl)-1,1-difluorocyclopentane
CID 130487711
1-(3,3-difluorocyclohexyl)-3-methylheptan-2-amine
CID 114246637
2-(3,3-difluorocyclohexyl)-1-(3-ethylcyclopentyl)ethanol
CID 114224702
2-(3,3-difluorocyclohexyl)-1-(1-methoxycyclobutyl)ethanamine
CID 114224934
[1-(3,3-difluorocyclohexyl)-3-ethoxyhexan-2-yl]hydrazine
CID 114225995
1-(3,3-difluorocyclohexyl)-N-ethyl-3-propoxypropan-2-amine
CID 114224804
ethyl 2-amino-3-[(3,3-difluorocyclohexyl)methylsulfanyl]propanoate
CID 114224116
1-(3,3-difluorocyclopentyl)propan-2-ol
CID 130487406
[(1S)-3,3-difluorocyclohexyl]methanesulfonyl chloride
CID 124709989

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorobutyl)-1,1-difluorocyclohexane?
The IUPAC name of 3-(2-chlorobutyl)-1,1-difluorocyclohexane (CID 126974576) is 3-(2-chlorobutyl)-1,1-difluorocyclohexane.
What is the SMILES notation for 3-(2-chlorobutyl)-1,1-difluorocyclohexane?
The canonical SMILES for 3-(2-chlorobutyl)-1,1-difluorocyclohexane is CCC(Cl)CC1CCCC(F)(F)C1.
What is the InChIKey of 3-(2-chlorobutyl)-1,1-difluorocyclohexane?
The InChIKey is WIXFVEQGVUFESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClF2/c1-2-9(11)6-8-4-3-5-10(12,13)7-8/h8-9H,2-7H2,1H3.
What are the key properties of 3-(2-chlorobutyl)-1,1-difluorocyclohexane?
3-(2-chlorobutyl)-1,1-difluorocyclohexane has a molecular weight of 210.69 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorobutyl)-1,1-difluorocyclohexane is sourced from PubChem (CID 126974576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).