tert-butyl N-[1-[2,6-dimethyl-4-(2,2,3,3-tetrafluoropropanoyl)phenoxy]propan-2-yl]carbamate

C19H25F4NO4 — CID 138756094

IUPACtert-butyl N-[1-[2,6-dimethyl-4-(2,2,3,3-tetrafluoropropanoyl)phenoxy]propan-2-yl]carbamate
SMILESCc1cc(C(=O)C(F)(F)C(F)F)cc(C)c1OCC(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H25F4NO4/c1-10-7-13(15(25)19(22,23)16(20)21)8-11(2)14(10)27-9-12(3)24-17(26)28-18(4,5)6/h7-8,12,16H,9H2,1-6H3,(H,24,26)
InChIKeySOFYVDBZHCPFQW-UHFFFAOYSA-N
MW407.40 g/mol
LogP4.68
Rot. Bonds7

About tert-butyl N-[1-[2,6-dimethyl-4-(2,2,3,3-tetrafluoropropanoyl)phenoxy]propan-2-yl]carbamate

tert-butyl N-[1-[2,6-dimethyl-4-(2,2,3,3-tetrafluoropropanoyl)phenoxy]propan-2-yl]carbamate (PubChem CID 138756094) has the molecular formula C19H25F4NO4 and a molecular weight of 407.40 g/mol. Its IUPAC name is tert-butyl N-[1-[2,6-dimethyl-4-(2,2,3,3-tetrafluoropropanoyl)phenoxy]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2,6-dimethyl-4-(2,2,3,3-tetrafluoropropanoyl)phenoxy]propan-2-yl]carbamate
PubChem CID138756094
Molecular FormulaC19H25F4NO4
Molecular Weight407.40 g/mol
Exact Mass407.17
IUPAC Nametert-butyl N-[1-[2,6-dimethyl-4-(2,2,3,3-tetrafluoropropanoyl)phenoxy]propan-2-yl]carbamate
SMILESCc1cc(C(=O)C(F)(F)C(F)F)cc(C)c1OCC(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H25F4NO4/c1-10-7-13(15(25)19(22,23)16(20)21)8-11(2)14(10)27-9-12(3)24-17(26)28-18(4,5)6/h7-8,12,16H,9H2,1-6H3,(H,24,26)
InChIKeySOFYVDBZHCPFQW-UHFFFAOYSA-N
XLogP4.68
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoro-N-[1-(4-hydroxy-2,6-dimethylphenoxy)propan-2-yl]acetamide
CID 586542
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,4,6-trimethylphenoxy)propanoate
CID 58592000
tert-butyl N-[(2R)-1-phenoxypropan-2-yl]carbamate
CID 10586857
tert-butyl N-[(2R)-1-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propan-2-yl]carbamate
CID 102037422
tert-butyl N-[(2S)-1-[[2-(6-chloro-4-methyl-3-pyridinyl)-1,3-oxazol-5-yl]oxy]propan-2-yl]carbamate
CID 140853259
tert-butyl N-[1-[(3,5-dibromo-6-methyl-2-pyridinyl)oxy]propan-2-yl]carbamate
CID 175410962
tert-butyl N-[1-[(2-chloro-3-methyl-4-pyridinyl)oxy]propan-2-yl]carbamate
CID 167472228
tert-butyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 59077105
ethyl 3-fluoro-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-2-carboxylate
CID 67778422
5-fluoro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-3-carboxylic acid
CID 175390386
tert-butyl N-[(2S)-5-(3,4-difluorophenyl)-5-oxopentan-2-yl]carbamate
CID 146634225
tert-butyl N-[(2S)-1-(sulfanylmethoxy)propan-2-yl]carbamate
CID 160711202

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2,6-dimethyl-4-(2,2,3,3-tetrafluoropropanoyl)phenoxy]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2,6-dimethyl-4-(2,2,3,3-tetrafluoropropanoyl)phenoxy]propan-2-yl]carbamate (CID 138756094) is tert-butyl N-[1-[2,6-dimethyl-4-(2,2,3,3-tetrafluoropropanoyl)phenoxy]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2,6-dimethyl-4-(2,2,3,3-tetrafluoropropanoyl)phenoxy]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2,6-dimethyl-4-(2,2,3,3-tetrafluoropropanoyl)phenoxy]propan-2-yl]carbamate is Cc1cc(C(=O)C(F)(F)C(F)F)cc(C)c1OCC(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[2,6-dimethyl-4-(2,2,3,3-tetrafluoropropanoyl)phenoxy]propan-2-yl]carbamate?
The InChIKey is SOFYVDBZHCPFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F4NO4/c1-10-7-13(15(25)19(22,23)16(20)21)8-11(2)14(10)27-9-12(3)24-17(26)28-18(4,5)6/h7-8,12,16H,9H2,1-6H3,(H,24,26).
What are the key properties of tert-butyl N-[1-[2,6-dimethyl-4-(2,2,3,3-tetrafluoropropanoyl)phenoxy]propan-2-yl]carbamate?
tert-butyl N-[1-[2,6-dimethyl-4-(2,2,3,3-tetrafluoropropanoyl)phenoxy]propan-2-yl]carbamate has a molecular weight of 407.40 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2,6-dimethyl-4-(2,2,3,3-tetrafluoropropanoyl)phenoxy]propan-2-yl]carbamate is sourced from PubChem (CID 138756094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).