tert-butyl 6-(4,4-difluorocyclohexyl)-3-fluoro-2-methylbenzoate

C18H23F3O2 — CID 170757546

IUPACtert-butyl 6-(4,4-difluorocyclohexyl)-3-fluoro-2-methylbenzoate
SMILESCc1c(F)ccc(C2CCC(F)(F)CC2)c1C(=O)OC(C)(C)C
InChIInChI=1S/C18H23F3O2/c1-11-14(19)6-5-13(12-7-9-18(20,21)10-8-12)15(11)16(22)23-17(2,3)4/h5-6,12H,7-10H2,1-4H3
InChIKeyNRFQGOVZFRMOFE-UHFFFAOYSA-N
MW328.37 g/mol
LogP5.38
Rot. Bonds2

About tert-butyl 6-(4,4-difluorocyclohexyl)-3-fluoro-2-methylbenzoate

tert-butyl 6-(4,4-difluorocyclohexyl)-3-fluoro-2-methylbenzoate (PubChem CID 170757546) has the molecular formula C18H23F3O2 and a molecular weight of 328.37 g/mol. Its IUPAC name is tert-butyl 6-(4,4-difluorocyclohexyl)-3-fluoro-2-methylbenzoate.

Molecular Properties

Compound Nametert-butyl 6-(4,4-difluorocyclohexyl)-3-fluoro-2-methylbenzoate
PubChem CID170757546
Molecular FormulaC18H23F3O2
Molecular Weight328.37 g/mol
Exact Mass328.17
IUPAC Nametert-butyl 6-(4,4-difluorocyclohexyl)-3-fluoro-2-methylbenzoate
SMILESCc1c(F)ccc(C2CCC(F)(F)CC2)c1C(=O)OC(C)(C)C
InChIInChI=1S/C18H23F3O2/c1-11-14(19)6-5-13(12-7-9-18(20,21)10-8-12)15(11)16(22)23-17(2,3)4/h5-6,12H,7-10H2,1-4H3
InChIKeyNRFQGOVZFRMOFE-UHFFFAOYSA-N
XLogP5.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.37
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 6-(bromomethyl)-2-(4,4-difluorocyclohexyl)-3-fluorobenzoate
CID 170757038
tert-butyl 2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)benzoate
CID 170757331
tert-butyl 3-fluoro-6-iodo-2-methylbenzoate
CID 170756952
tert-butyl N-(3-cyclopropyl-4-fluorophenyl)carbamate
CID 130848962
2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)benzamide
CID 170756957
4-tert-butyl-2-(4,4-difluorocyclohexyl)benzoic acid
CID 169248981
tert-butyl 2,3,4,5,6-pentamethylbenzoate
CID 22996594
methyl 4-(4,4-difluorocyclohexyl)-2-fluorobenzoate
CID 90436246
tert-butyl 5-cyclopropyl-4-[[1-(difluoromethyl)cyclohexyl]methoxy]-2-fluorobenzoate
CID 86703732
tert-butyl 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluorobenzoate
CID 90015935
tert-butyl N-[2-(4,4-difluorocyclohexyl)-4-(4-fluoropyrazol-1-yl)-3-pyridinyl]carbamate
CID 168743235
4-(4,4-difluorocyclohexyl)-3-fluoroaniline
CID 162444535

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(4,4-difluorocyclohexyl)-3-fluoro-2-methylbenzoate?
The IUPAC name of tert-butyl 6-(4,4-difluorocyclohexyl)-3-fluoro-2-methylbenzoate (CID 170757546) is tert-butyl 6-(4,4-difluorocyclohexyl)-3-fluoro-2-methylbenzoate.
What is the SMILES notation for tert-butyl 6-(4,4-difluorocyclohexyl)-3-fluoro-2-methylbenzoate?
The canonical SMILES for tert-butyl 6-(4,4-difluorocyclohexyl)-3-fluoro-2-methylbenzoate is Cc1c(F)ccc(C2CCC(F)(F)CC2)c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-(4,4-difluorocyclohexyl)-3-fluoro-2-methylbenzoate?
The InChIKey is NRFQGOVZFRMOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3O2/c1-11-14(19)6-5-13(12-7-9-18(20,21)10-8-12)15(11)16(22)23-17(2,3)4/h5-6,12H,7-10H2,1-4H3.
What are the key properties of tert-butyl 6-(4,4-difluorocyclohexyl)-3-fluoro-2-methylbenzoate?
tert-butyl 6-(4,4-difluorocyclohexyl)-3-fluoro-2-methylbenzoate has a molecular weight of 328.37 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(4,4-difluorocyclohexyl)-3-fluoro-2-methylbenzoate is sourced from PubChem (CID 170757546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).