[4-(difluoromethoxy)-3,5-dimethylphenyl]-propan-2-ylcarbamic acid

C13H17F2NO3 — CID 70522523

IUPAC[4-(difluoromethoxy)-3,5-dimethylphenyl]-propan-2-ylcarbamic acid
SMILESCc1cc(N(C(=O)O)C(C)C)cc(C)c1OC(F)F
InChIInChI=1S/C13H17F2NO3/c1-7(2)16(13(17)18)10-5-8(3)11(9(4)6-10)19-12(14)15/h5-7,12H,1-4H3,(H,17,18)
InChIKeyGISBDIYBAWEPDC-UHFFFAOYSA-N
MW273.28 g/mol
LogP3.80
Rot. Bonds4

About [4-(difluoromethoxy)-3,5-dimethylphenyl]-propan-2-ylcarbamic acid

[4-(difluoromethoxy)-3,5-dimethylphenyl]-propan-2-ylcarbamic acid (PubChem CID 70522523) has the molecular formula C13H17F2NO3 and a molecular weight of 273.28 g/mol. Its IUPAC name is [4-(difluoromethoxy)-3,5-dimethylphenyl]-propan-2-ylcarbamic acid.

Molecular Properties

Compound Name[4-(difluoromethoxy)-3,5-dimethylphenyl]-propan-2-ylcarbamic acid
PubChem CID70522523
Molecular FormulaC13H17F2NO3
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Name[4-(difluoromethoxy)-3,5-dimethylphenyl]-propan-2-ylcarbamic acid
SMILESCc1cc(N(C(=O)O)C(C)C)cc(C)c1OC(F)F
InChIInChI=1S/C13H17F2NO3/c1-7(2)16(13(17)18)10-5-8(3)11(9(4)6-10)19-12(14)15/h5-7,12H,1-4H3,(H,17,18)
InChIKeyGISBDIYBAWEPDC-UHFFFAOYSA-N
XLogP3.80
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(difluoromethoxy)-3,5-dimethylphenyl]ethanone
CID 131525563
(2R)-2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]propanoic acid
CID 97234306
2-[5-chloro-2-(difluoromethoxy)-3-methylphenyl]acetic acid
CID 171005263
2-(difluoromethoxy)-5-fluoro-3-methylbenzaldehyde
CID 131378836
4-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]-methylamino]butanoic acid
CID 119172677
2-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methylamino]-4-methylpentanoic acid
CID 120510088
2-(difluoromethoxy)-3-formyl-6-methylbenzoic acid
CID 171026572
3-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]-2,2-dimethylpropanoic acid
CID 119249228
N-(3-aminobutyl)-4-(difluoromethoxy)-3,5-dimethylbenzamide
CID 119499066
1-[2-(difluoromethoxy)-3-iodo-4-methylphenyl]ethanone
CID 131629632
4-(difluoromethoxy)-5-methylbenzene-1,3-dicarbaldehyde
CID 171027705
2-(difluoromethoxy)-4-formyl-3-methylbenzoic acid
CID 171026428

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)-3,5-dimethylphenyl]-propan-2-ylcarbamic acid?
The IUPAC name of [4-(difluoromethoxy)-3,5-dimethylphenyl]-propan-2-ylcarbamic acid (CID 70522523) is [4-(difluoromethoxy)-3,5-dimethylphenyl]-propan-2-ylcarbamic acid.
What is the SMILES notation for [4-(difluoromethoxy)-3,5-dimethylphenyl]-propan-2-ylcarbamic acid?
The canonical SMILES for [4-(difluoromethoxy)-3,5-dimethylphenyl]-propan-2-ylcarbamic acid is Cc1cc(N(C(=O)O)C(C)C)cc(C)c1OC(F)F.
What is the InChIKey of [4-(difluoromethoxy)-3,5-dimethylphenyl]-propan-2-ylcarbamic acid?
The InChIKey is GISBDIYBAWEPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3/c1-7(2)16(13(17)18)10-5-8(3)11(9(4)6-10)19-12(14)15/h5-7,12H,1-4H3,(H,17,18).
What are the key properties of [4-(difluoromethoxy)-3,5-dimethylphenyl]-propan-2-ylcarbamic acid?
[4-(difluoromethoxy)-3,5-dimethylphenyl]-propan-2-ylcarbamic acid has a molecular weight of 273.28 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)-3,5-dimethylphenyl]-propan-2-ylcarbamic acid is sourced from PubChem (CID 70522523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).