propan-2-yl (1S)-3-(4-bromo-2-fluorophenoxy)cyclohexane-1-carboxylate

C16H20BrFO3 — CID 166853099

IUPACpropan-2-yl (1S)-3-(4-bromo-2-fluorophenoxy)cyclohexane-1-carboxylate
SMILESCC(C)OC(=O)[C@H]1CCCC(Oc2ccc(Br)cc2F)C1
InChIInChI=1S/C16H20BrFO3/c1-10(2)20-16(19)11-4-3-5-13(8-11)21-15-7-6-12(17)9-14(15)18/h6-7,9-11,13H,3-5,8H2,1-2H3/t11-,13?/m0/s1
InChIKeyWLBPJTPWWJBMJS-AMGKYWFPSA-N
MW359.24 g/mol
LogP4.48
Rot. Bonds4

About propan-2-yl (1S)-3-(4-bromo-2-fluorophenoxy)cyclohexane-1-carboxylate

propan-2-yl (1S)-3-(4-bromo-2-fluorophenoxy)cyclohexane-1-carboxylate (PubChem CID 166853099) has the molecular formula C16H20BrFO3 and a molecular weight of 359.24 g/mol. Its IUPAC name is propan-2-yl (1S)-3-(4-bromo-2-fluorophenoxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (1S)-3-(4-bromo-2-fluorophenoxy)cyclohexane-1-carboxylate
PubChem CID166853099
Molecular FormulaC16H20BrFO3
Molecular Weight359.24 g/mol
Exact Mass358.06
IUPAC Namepropan-2-yl (1S)-3-(4-bromo-2-fluorophenoxy)cyclohexane-1-carboxylate
SMILESCC(C)OC(=O)[C@H]1CCCC(Oc2ccc(Br)cc2F)C1
InChIInChI=1S/C16H20BrFO3/c1-10(2)20-16(19)11-4-3-5-13(8-11)21-15-7-6-12(17)9-14(15)18/h6-7,9-11,13H,3-5,8H2,1-2H3/t11-,13?/m0/s1
InChIKeyWLBPJTPWWJBMJS-AMGKYWFPSA-N
XLogP4.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.24
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

propan-2-yl (1S)-3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-fluorophenoxy]cyclohexane-1-carboxylate
CID 166853089
5-butylnonan-5-yl-[6-methyl-5-[(1S,3S)-3-propan-2-yloxycarbonylcyclohexyl]oxy-2-pyridinyl]tin
CID 164522288
methyl (2S,4R)-4-(4-bromo-2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 24902883
trans-propan-2-yl (1S,3S)-3-[[6-[4-(aminomethyl)-3-methyl-1,2-dihydrotriazol-5-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 166853615
1-(4-bromo-2-cyclopentyloxyphenyl)ethanone
CID 70085923
trans-propan-2-yl (1S,3S)-3-[[6-[4-chloro-2-[[methyl(propyl)carbamoyl]oxymethyl]phenyl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 164522310
(1S)-1-[5-bromo-2-(3-methoxycyclohexyl)oxyphenyl]ethanol
CID 78958654
trans-propan-2-yl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(methylideneamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 163541845
dipotassium;1-(5-bromo-2-cyclopentyloxyphenyl)ethanone;carbonate
CID 160914962
4-bromo-2-cyclohexyloxy-1-fluorobenzene
CID 114672606
4-cyclobutyloxy-3-fluorobenzenecarbothioamide
CID 62142563
(2S)-2-amino-N-(4-cyclopentyloxy-3-fluorophenyl)propanamide
CID 119336628

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1S)-3-(4-bromo-2-fluorophenoxy)cyclohexane-1-carboxylate?
The IUPAC name of propan-2-yl (1S)-3-(4-bromo-2-fluorophenoxy)cyclohexane-1-carboxylate (CID 166853099) is propan-2-yl (1S)-3-(4-bromo-2-fluorophenoxy)cyclohexane-1-carboxylate.
What is the SMILES notation for propan-2-yl (1S)-3-(4-bromo-2-fluorophenoxy)cyclohexane-1-carboxylate?
The canonical SMILES for propan-2-yl (1S)-3-(4-bromo-2-fluorophenoxy)cyclohexane-1-carboxylate is CC(C)OC(=O)[C@H]1CCCC(Oc2ccc(Br)cc2F)C1.
What is the InChIKey of propan-2-yl (1S)-3-(4-bromo-2-fluorophenoxy)cyclohexane-1-carboxylate?
The InChIKey is WLBPJTPWWJBMJS-AMGKYWFPSA-N. The full InChI is InChI=1S/C16H20BrFO3/c1-10(2)20-16(19)11-4-3-5-13(8-11)21-15-7-6-12(17)9-14(15)18/h6-7,9-11,13H,3-5,8H2,1-2H3/t11-,13?/m0/s1.
What are the key properties of propan-2-yl (1S)-3-(4-bromo-2-fluorophenoxy)cyclohexane-1-carboxylate?
propan-2-yl (1S)-3-(4-bromo-2-fluorophenoxy)cyclohexane-1-carboxylate has a molecular weight of 359.24 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (1S)-3-(4-bromo-2-fluorophenoxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 166853099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).