3-chloro-4-[(5,5-difluorooxepan-4-yl)carbamoyl]benzoic acid

C14H14ClF2NO4 — CID 154846426

IUPAC3-chloro-4-[(5,5-difluorooxepan-4-yl)carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)NC2CCOCCC2(F)F)c(Cl)c1
InChIInChI=1S/C14H14ClF2NO4/c15-10-7-8(13(20)21)1-2-9(10)12(19)18-11-3-5-22-6-4-14(11,16)17/h1-2,7,11H,3-6H2,(H,18,19)(H,20,21)
InChIKeyFFSFDNYLJZRWQQ-UHFFFAOYSA-N
MW333.72 g/mol
LogP2.58
Rot. Bonds3

About 3-chloro-4-[(5,5-difluorooxepan-4-yl)carbamoyl]benzoic acid

3-chloro-4-[(5,5-difluorooxepan-4-yl)carbamoyl]benzoic acid (PubChem CID 154846426) has the molecular formula C14H14ClF2NO4 and a molecular weight of 333.72 g/mol. Its IUPAC name is 3-chloro-4-[(5,5-difluorooxepan-4-yl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(5,5-difluorooxepan-4-yl)carbamoyl]benzoic acid
PubChem CID154846426
Molecular FormulaC14H14ClF2NO4
Molecular Weight333.72 g/mol
Exact Mass333.06
IUPAC Name3-chloro-4-[(5,5-difluorooxepan-4-yl)carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)NC2CCOCCC2(F)F)c(Cl)c1
InChIInChI=1S/C14H14ClF2NO4/c15-10-7-8(13(20)21)1-2-9(10)12(19)18-11-3-5-22-6-4-14(11,16)17/h1-2,7,11H,3-6H2,(H,18,19)(H,20,21)
InChIKeyFFSFDNYLJZRWQQ-UHFFFAOYSA-N
XLogP2.58
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.72
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(5,5-difluorooxepan-4-yl)carbamoyl]benzoic acid?
The IUPAC name of 3-chloro-4-[(5,5-difluorooxepan-4-yl)carbamoyl]benzoic acid (CID 154846426) is 3-chloro-4-[(5,5-difluorooxepan-4-yl)carbamoyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(5,5-difluorooxepan-4-yl)carbamoyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[(5,5-difluorooxepan-4-yl)carbamoyl]benzoic acid is O=C(O)c1ccc(C(=O)NC2CCOCCC2(F)F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(5,5-difluorooxepan-4-yl)carbamoyl]benzoic acid?
The InChIKey is FFSFDNYLJZRWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF2NO4/c15-10-7-8(13(20)21)1-2-9(10)12(19)18-11-3-5-22-6-4-14(11,16)17/h1-2,7,11H,3-6H2,(H,18,19)(H,20,21).
What are the key properties of 3-chloro-4-[(5,5-difluorooxepan-4-yl)carbamoyl]benzoic acid?
3-chloro-4-[(5,5-difluorooxepan-4-yl)carbamoyl]benzoic acid has a molecular weight of 333.72 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(5,5-difluorooxepan-4-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 154846426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).