4-[cyclobutyl(3-hydroxypropyl)amino]-3,5-difluorobenzoic acid

C14H17F2NO3 — CID 102863139

IUPAC4-[cyclobutyl(3-hydroxypropyl)amino]-3,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(N(CCCO)C2CCC2)c(F)c1
InChIInChI=1S/C14H17F2NO3/c15-11-7-9(14(19)20)8-12(16)13(11)17(5-2-6-18)10-3-1-4-10/h7-8,10,18H,1-6H2,(H,19,20)
InChIKeyWSRMXCBZFPBZAW-UHFFFAOYSA-N
MW285.29 g/mol
LogP2.40
Rot. Bonds6

About 4-[cyclobutyl(3-hydroxypropyl)amino]-3,5-difluorobenzoic acid

4-[cyclobutyl(3-hydroxypropyl)amino]-3,5-difluorobenzoic acid (PubChem CID 102863139) has the molecular formula C14H17F2NO3 and a molecular weight of 285.29 g/mol. Its IUPAC name is 4-[cyclobutyl(3-hydroxypropyl)amino]-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[cyclobutyl(3-hydroxypropyl)amino]-3,5-difluorobenzoic acid
PubChem CID102863139
Molecular FormulaC14H17F2NO3
Molecular Weight285.29 g/mol
Exact Mass285.12
IUPAC Name4-[cyclobutyl(3-hydroxypropyl)amino]-3,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(N(CCCO)C2CCC2)c(F)c1
InChIInChI=1S/C14H17F2NO3/c15-11-7-9(14(19)20)8-12(16)13(11)17(5-2-6-18)10-3-1-4-10/h7-8,10,18H,1-6H2,(H,19,20)
InChIKeyWSRMXCBZFPBZAW-UHFFFAOYSA-N
XLogP2.40
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[cyclobutyl(3-hydroxypropyl)amino]-3,5-difluorobenzoic acid?
The IUPAC name of 4-[cyclobutyl(3-hydroxypropyl)amino]-3,5-difluorobenzoic acid (CID 102863139) is 4-[cyclobutyl(3-hydroxypropyl)amino]-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-[cyclobutyl(3-hydroxypropyl)amino]-3,5-difluorobenzoic acid?
The canonical SMILES for 4-[cyclobutyl(3-hydroxypropyl)amino]-3,5-difluorobenzoic acid is O=C(O)c1cc(F)c(N(CCCO)C2CCC2)c(F)c1.
What is the InChIKey of 4-[cyclobutyl(3-hydroxypropyl)amino]-3,5-difluorobenzoic acid?
The InChIKey is WSRMXCBZFPBZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3/c15-11-7-9(14(19)20)8-12(16)13(11)17(5-2-6-18)10-3-1-4-10/h7-8,10,18H,1-6H2,(H,19,20).
What are the key properties of 4-[cyclobutyl(3-hydroxypropyl)amino]-3,5-difluorobenzoic acid?
4-[cyclobutyl(3-hydroxypropyl)amino]-3,5-difluorobenzoic acid has a molecular weight of 285.29 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclobutyl(3-hydroxypropyl)amino]-3,5-difluorobenzoic acid is sourced from PubChem (CID 102863139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).