methyl N-[(1S)-2,2,3,3,4,4,5,5-octafluoro-1-phenoxypentyl]carbamate

C13H11F8NO3 — CID 2331475

IUPACmethyl N-[(1S)-2,2,3,3,4,4,5,5-octafluoro-1-phenoxypentyl]carbamate
SMILESCOC(=O)N[C@@H](Oc1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C13H11F8NO3/c1-24-10(23)22-9(25-7-5-3-2-4-6-7)12(18,19)13(20,21)11(16,17)8(14)15/h2-6,8-9H,1H3,(H,22,23)/t9-/m0/s1
InChIKeyLRXXUCICTKQDFM-VIFPVBQESA-N
MW381.22 g/mol
LogP3.92
Rot. Bonds7

About methyl N-[(1S)-2,2,3,3,4,4,5,5-octafluoro-1-phenoxypentyl]carbamate

methyl N-[(1S)-2,2,3,3,4,4,5,5-octafluoro-1-phenoxypentyl]carbamate (PubChem CID 2331475) has the molecular formula C13H11F8NO3 and a molecular weight of 381.22 g/mol. Its IUPAC name is methyl N-[(1S)-2,2,3,3,4,4,5,5-octafluoro-1-phenoxypentyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-2,2,3,3,4,4,5,5-octafluoro-1-phenoxypentyl]carbamate
PubChem CID2331475
Molecular FormulaC13H11F8NO3
Molecular Weight381.22 g/mol
Exact Mass381.06
IUPAC Namemethyl N-[(1S)-2,2,3,3,4,4,5,5-octafluoro-1-phenoxypentyl]carbamate
SMILESCOC(=O)N[C@@H](Oc1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C13H11F8NO3/c1-24-10(23)22-9(25-7-5-3-2-4-6-7)12(18,19)13(20,21)11(16,17)8(14)15/h2-6,8-9H,1H3,(H,22,23)/t9-/m0/s1
InChIKeyLRXXUCICTKQDFM-VIFPVBQESA-N
XLogP3.92
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.22
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

methyl N-[(1R)-2,2,3,3,4,4,5,5-octafluoro-1-hydroxypentyl]carbamate
CID 2303347
methyl 3,3,3-trifluoro-2-phenoxypropanoate
CID 121000183
N-(2,2,3,3,4,4,5,5-octafluoro-1-hydroxypentyl)benzamide
CID 3099801
1,3-bis(2,2,2-trichloro-1-phenoxyethyl)urea
CID 2834303
methyl 2-[[(1R)-1-(benzotriazol-1-yl)-2,2,3,3,4,4,5,5-octafluoropentyl]amino]-2-oxoacetate
CID 98231114
benzyl N-[(1S)-2,2,2-trichloro-1-phenoxyethyl]carbamate
CID 1101103
[2,2,2-trichloro-1-(methoxycarbonylamino)ethyl] 4-methoxybenzoate
CID 4168116
2,2,3,3,4,4,5,5-octafluoro-N-(3-methoxyphenyl)pentanamide
CID 4521751
[2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-methyl-3-(phenylcarbamoyloxy)propyl] N-phenylcarbamate
CID 4654305
diphenoxymethyl 2,2,2-trifluoroacetate
CID 66798252
methyl (2S)-2-amino-2-benzyl-3,3-difluoropropanoate;hydrochloride
CID 66973368
(2,2-difluoro-1,1-diphenylethyl) 2,2,2-trifluoroacetate
CID 71365812

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2,2,3,3,4,4,5,5-octafluoro-1-phenoxypentyl]carbamate?
The IUPAC name of methyl N-[(1S)-2,2,3,3,4,4,5,5-octafluoro-1-phenoxypentyl]carbamate (CID 2331475) is methyl N-[(1S)-2,2,3,3,4,4,5,5-octafluoro-1-phenoxypentyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-2,2,3,3,4,4,5,5-octafluoro-1-phenoxypentyl]carbamate?
The canonical SMILES for methyl N-[(1S)-2,2,3,3,4,4,5,5-octafluoro-1-phenoxypentyl]carbamate is COC(=O)N[C@@H](Oc1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of methyl N-[(1S)-2,2,3,3,4,4,5,5-octafluoro-1-phenoxypentyl]carbamate?
The InChIKey is LRXXUCICTKQDFM-VIFPVBQESA-N. The full InChI is InChI=1S/C13H11F8NO3/c1-24-10(23)22-9(25-7-5-3-2-4-6-7)12(18,19)13(20,21)11(16,17)8(14)15/h2-6,8-9H,1H3,(H,22,23)/t9-/m0/s1.
What are the key properties of methyl N-[(1S)-2,2,3,3,4,4,5,5-octafluoro-1-phenoxypentyl]carbamate?
methyl N-[(1S)-2,2,3,3,4,4,5,5-octafluoro-1-phenoxypentyl]carbamate has a molecular weight of 381.22 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-2,2,3,3,4,4,5,5-octafluoro-1-phenoxypentyl]carbamate is sourced from PubChem (CID 2331475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).