[4-[4-(1,1-difluoropropyl)phenyl]cyclohexyl] 3-fluoropropanoate

C18H23F3O2 — CID 20615099

IUPAC[4-[4-(1,1-difluoropropyl)phenyl]cyclohexyl] 3-fluoropropanoate
SMILESCCC(F)(F)c1ccc(C2CCC(OC(=O)CCF)CC2)cc1
InChIInChI=1S/C18H23F3O2/c1-2-18(20,21)15-7-3-13(4-8-15)14-5-9-16(10-6-14)23-17(22)11-12-19/h3-4,7-8,14,16H,2,5-6,9-12H2,1H3
InChIKeyKRJWDHSAZWLCBW-UHFFFAOYSA-N
MW328.37 g/mol
LogP5.12
Rot. Bonds6

About [4-[4-(1,1-difluoropropyl)phenyl]cyclohexyl] 3-fluoropropanoate

[4-[4-(1,1-difluoropropyl)phenyl]cyclohexyl] 3-fluoropropanoate (PubChem CID 20615099) has the molecular formula C18H23F3O2 and a molecular weight of 328.37 g/mol. Its IUPAC name is [4-[4-(1,1-difluoropropyl)phenyl]cyclohexyl] 3-fluoropropanoate.

Molecular Properties

Compound Name[4-[4-(1,1-difluoropropyl)phenyl]cyclohexyl] 3-fluoropropanoate
PubChem CID20615099
Molecular FormulaC18H23F3O2
Molecular Weight328.37 g/mol
Exact Mass328.17
IUPAC Name[4-[4-(1,1-difluoropropyl)phenyl]cyclohexyl] 3-fluoropropanoate
SMILESCCC(F)(F)c1ccc(C2CCC(OC(=O)CCF)CC2)cc1
InChIInChI=1S/C18H23F3O2/c1-2-18(20,21)15-7-3-13(4-8-15)14-5-9-16(10-6-14)23-17(22)11-12-19/h3-4,7-8,14,16H,2,5-6,9-12H2,1H3
InChIKeyKRJWDHSAZWLCBW-UHFFFAOYSA-N
XLogP5.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.37
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(4-aminophenyl)cyclohexyl] butanoate
CID 175259325
ethyl 2-(4-cyclopropylphenyl)-2,2-difluoroacetate
CID 118647046
[4-(4-cyanophenyl)cyclohexyl] pentanoate
CID 22755319
[4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]cyclohexyl] acetate
CID 123457830
[4-[4-(trifluoromethoxy)phenyl]cyclohexyl] pent-4-enoate
CID 139645778
3-[4-(1,1-difluoropropyl)phenyl]azetidine
CID 116991909
3,3-difluoro-3-[4-(4-methylcyclohexyl)phenyl]propanoic acid
CID 162547919
[4-[4-[4-[(2R)-2-fluoropropanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluoropropanoate
CID 56612652
(4-phenylcyclohexyl) 2,2-difluoropropanoate
CID 58372434
bis[4-(3,4-difluorophenyl)cyclohexyl] 5-methylnonanedioate
CID 122542452
[4-[4-[4-[(2R)-2-fluorohexanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluorohexanoate
CID 56638055
[4-(3,4-difluorophenyl)cyclohexyl] pent-4-enoate
CID 139645779

Frequently Asked Questions

What is the IUPAC name of [4-[4-(1,1-difluoropropyl)phenyl]cyclohexyl] 3-fluoropropanoate?
The IUPAC name of [4-[4-(1,1-difluoropropyl)phenyl]cyclohexyl] 3-fluoropropanoate (CID 20615099) is [4-[4-(1,1-difluoropropyl)phenyl]cyclohexyl] 3-fluoropropanoate.
What is the SMILES notation for [4-[4-(1,1-difluoropropyl)phenyl]cyclohexyl] 3-fluoropropanoate?
The canonical SMILES for [4-[4-(1,1-difluoropropyl)phenyl]cyclohexyl] 3-fluoropropanoate is CCC(F)(F)c1ccc(C2CCC(OC(=O)CCF)CC2)cc1.
What is the InChIKey of [4-[4-(1,1-difluoropropyl)phenyl]cyclohexyl] 3-fluoropropanoate?
The InChIKey is KRJWDHSAZWLCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3O2/c1-2-18(20,21)15-7-3-13(4-8-15)14-5-9-16(10-6-14)23-17(22)11-12-19/h3-4,7-8,14,16H,2,5-6,9-12H2,1H3.
What are the key properties of [4-[4-(1,1-difluoropropyl)phenyl]cyclohexyl] 3-fluoropropanoate?
[4-[4-(1,1-difluoropropyl)phenyl]cyclohexyl] 3-fluoropropanoate has a molecular weight of 328.37 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(1,1-difluoropropyl)phenyl]cyclohexyl] 3-fluoropropanoate is sourced from PubChem (CID 20615099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).