[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxyanilino]-1-oxopropan-2-yl] carbamate

C14H13F7N2O4 — CID 175387528

IUPAC[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxyanilino]-1-oxopropan-2-yl] carbamate
SMILESCOc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)C(C)OC(N)=O
InChIInChI=1S/C14H13F7N2O4/c1-6(27-11(22)25)10(24)23-8-4-3-7(5-9(8)26-2)12(15,13(16,17)18)14(19,20)21/h3-6H,1-2H3,(H2,22,25)(H,23,24)
InChIKeyYCZKJQPAGTYNAM-UHFFFAOYSA-N
MW406.25 g/mol
LogP3.41
Rot. Bonds5

About [1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxyanilino]-1-oxopropan-2-yl] carbamate

[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxyanilino]-1-oxopropan-2-yl] carbamate (PubChem CID 175387528) has the molecular formula C14H13F7N2O4 and a molecular weight of 406.25 g/mol. Its IUPAC name is [1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxyanilino]-1-oxopropan-2-yl] carbamate.

Molecular Properties

Compound Name[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxyanilino]-1-oxopropan-2-yl] carbamate
PubChem CID175387528
Molecular FormulaC14H13F7N2O4
Molecular Weight406.25 g/mol
Exact Mass406.08
IUPAC Name[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxyanilino]-1-oxopropan-2-yl] carbamate
SMILESCOc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)C(C)OC(N)=O
InChIInChI=1S/C14H13F7N2O4/c1-6(27-11(22)25)10(24)23-8-4-3-7(5-9(8)26-2)12(15,13(16,17)18)14(19,20)21/h3-6H,1-2H3,(H2,22,25)(H,23,24)
InChIKeyYCZKJQPAGTYNAM-UHFFFAOYSA-N
XLogP3.41
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.25
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxyanilino]-1-oxopropan-2-yl]carbamate
CID 166453865
N-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxyanilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
CID 166453867
N-(4-amino-2-methoxyphenyl)-2-(1,1,1-trifluoropropan-2-yloxy)propanamide
CID 66275206
(2R)-N-(2,4-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)propanamide
CID 38900928
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7505963
N-(4-amino-2-methoxyphenyl)-2-(4-tert-butylphenoxy)propanamide
CID 54852668
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-tert-butylbenzoate
CID 7814866
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 7860096
4-[[(2R)-2-aminopropanoyl]amino]-3-methoxybenzoic acid
CID 167188995
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (2R)-2-(4-tert-butylphenoxy)propanoate
CID 8984850
N-(4-acetamido-3-methoxyphenyl)-2-methoxypropanamide
CID 47308212
N-[4-(carbamothioylamino)-2-methoxyphenyl]-2-methylpropanamide
CID 50882114

Frequently Asked Questions

What is the IUPAC name of [1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxyanilino]-1-oxopropan-2-yl] carbamate?
The IUPAC name of [1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxyanilino]-1-oxopropan-2-yl] carbamate (CID 175387528) is [1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxyanilino]-1-oxopropan-2-yl] carbamate.
What is the SMILES notation for [1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxyanilino]-1-oxopropan-2-yl] carbamate?
The canonical SMILES for [1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxyanilino]-1-oxopropan-2-yl] carbamate is COc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)C(C)OC(N)=O.
What is the InChIKey of [1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxyanilino]-1-oxopropan-2-yl] carbamate?
The InChIKey is YCZKJQPAGTYNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F7N2O4/c1-6(27-11(22)25)10(24)23-8-4-3-7(5-9(8)26-2)12(15,13(16,17)18)14(19,20)21/h3-6H,1-2H3,(H2,22,25)(H,23,24).
What are the key properties of [1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxyanilino]-1-oxopropan-2-yl] carbamate?
[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxyanilino]-1-oxopropan-2-yl] carbamate has a molecular weight of 406.25 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxyanilino]-1-oxopropan-2-yl] carbamate is sourced from PubChem (CID 175387528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).