butyl 3-amino-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(hydroxymethyl)benzoate

C15H16F7NO3 — CID 142640826

IUPACbutyl 3-amino-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(hydroxymethyl)benzoate
SMILESCCCCOC(=O)c1c(C(F)(C(F)(F)F)C(F)(F)F)ccc(N)c1CO
InChIInChI=1S/C15H16F7NO3/c1-2-3-6-26-12(25)11-8(7-24)10(23)5-4-9(11)13(16,14(17,18)19)15(20,21)22/h4-5,24H,2-3,6-7,23H2,1H3
InChIKeyGHBZONFQNSBFAC-UHFFFAOYSA-N
MW391.28 g/mol
LogP4.01
Rot. Bonds6

About butyl 3-amino-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(hydroxymethyl)benzoate

butyl 3-amino-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(hydroxymethyl)benzoate (PubChem CID 142640826) has the molecular formula C15H16F7NO3 and a molecular weight of 391.28 g/mol. Its IUPAC name is butyl 3-amino-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(hydroxymethyl)benzoate.

Molecular Properties

Compound Namebutyl 3-amino-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(hydroxymethyl)benzoate
PubChem CID142640826
Molecular FormulaC15H16F7NO3
Molecular Weight391.28 g/mol
Exact Mass391.10
IUPAC Namebutyl 3-amino-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(hydroxymethyl)benzoate
SMILESCCCCOC(=O)c1c(C(F)(C(F)(F)F)C(F)(F)F)ccc(N)c1CO
InChIInChI=1S/C15H16F7NO3/c1-2-3-6-26-12(25)11-8(7-24)10(23)5-4-9(11)13(16,14(17,18)19)15(20,21)22/h4-5,24H,2-3,6-7,23H2,1H3
InChIKeyGHBZONFQNSBFAC-UHFFFAOYSA-N
XLogP4.01
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.28
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 3-amino-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(hydroxymethyl)benzoate with MolForge

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Related Compounds

butyl 3-amino-2,6-difluorobenzoate
CID 70315596
octyl 2-fluoro-6-(trifluoromethyl)benzoate
CID 91730635
heptyl 3,4-bis(trifluoromethyl)benzoate
CID 139714236
tetraundecyl benzene-1,2,3,4-tetracarboxylate
CID 141409401
tetraoctyl benzene-1,2,3,4-tetracarboxylate
CID 68783223
butyl 4-(trifluoromethoxy)benzoate
CID 113220950
pentadecyl 2,6-difluoro-3-methylbenzoate
CID 91726351
tridecyl 2,6-difluoro-3-methylbenzoate
CID 91726349
1-O-heptyl 4-O-(2,2,3,3,3-pentafluoropropyl) benzene-1,4-dicarboxylate
CID 91740717
1-O-octadecyl 4-O-(2,2,3,3,3-pentafluoropropyl) benzene-1,4-dicarboxylate
CID 91741597
butyl 4-(hydroxymethyl)benzoate
CID 54464600
heptadecyl 2,5-bis(trifluoromethyl)benzoate
CID 91737732

Frequently Asked Questions

What is the IUPAC name of butyl 3-amino-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(hydroxymethyl)benzoate?
The IUPAC name of butyl 3-amino-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(hydroxymethyl)benzoate (CID 142640826) is butyl 3-amino-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(hydroxymethyl)benzoate.
What is the SMILES notation for butyl 3-amino-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(hydroxymethyl)benzoate?
The canonical SMILES for butyl 3-amino-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(hydroxymethyl)benzoate is CCCCOC(=O)c1c(C(F)(C(F)(F)F)C(F)(F)F)ccc(N)c1CO.
What is the InChIKey of butyl 3-amino-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(hydroxymethyl)benzoate?
The InChIKey is GHBZONFQNSBFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F7NO3/c1-2-3-6-26-12(25)11-8(7-24)10(23)5-4-9(11)13(16,14(17,18)19)15(20,21)22/h4-5,24H,2-3,6-7,23H2,1H3.
What are the key properties of butyl 3-amino-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(hydroxymethyl)benzoate?
butyl 3-amino-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(hydroxymethyl)benzoate has a molecular weight of 391.28 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-amino-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(hydroxymethyl)benzoate is sourced from PubChem (CID 142640826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).