carboxy-[1-(3,5-difluorophenyl)ethyl]carbamic acid

C10H9F2NO4 — CID 66955357

IUPACcarboxy-[1-(3,5-difluorophenyl)ethyl]carbamic acid
SMILESCC(c1cc(F)cc(F)c1)N(C(=O)O)C(=O)O
InChIInChI=1S/C10H9F2NO4/c1-5(13(9(14)15)10(16)17)6-2-7(11)4-8(12)3-6/h2-5H,1H3,(H,14,15)(H,16,17)
InChIKeyBVMNMNNNFJZDMN-UHFFFAOYSA-N
MW245.18 g/mol
LogP2.68
Rot. Bonds2

About carboxy-[1-(3,5-difluorophenyl)ethyl]carbamic acid

carboxy-[1-(3,5-difluorophenyl)ethyl]carbamic acid (PubChem CID 66955357) has the molecular formula C10H9F2NO4 and a molecular weight of 245.18 g/mol. Its IUPAC name is carboxy-[1-(3,5-difluorophenyl)ethyl]carbamic acid.

Molecular Properties

Compound Namecarboxy-[1-(3,5-difluorophenyl)ethyl]carbamic acid
PubChem CID66955357
Molecular FormulaC10H9F2NO4
Molecular Weight245.18 g/mol
Exact Mass245.05
IUPAC Namecarboxy-[1-(3,5-difluorophenyl)ethyl]carbamic acid
SMILESCC(c1cc(F)cc(F)c1)N(C(=O)O)C(=O)O
InChIInChI=1S/C10H9F2NO4/c1-5(13(9(14)15)10(16)17)6-2-7(11)4-8(12)3-6/h2-5H,1H3,(H,14,15)(H,16,17)
InChIKeyBVMNMNNNFJZDMN-UHFFFAOYSA-N
XLogP2.68
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.18
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of carboxy-[1-(3,5-difluorophenyl)ethyl]carbamic acid?
The IUPAC name of carboxy-[1-(3,5-difluorophenyl)ethyl]carbamic acid (CID 66955357) is carboxy-[1-(3,5-difluorophenyl)ethyl]carbamic acid.
What is the SMILES notation for carboxy-[1-(3,5-difluorophenyl)ethyl]carbamic acid?
The canonical SMILES for carboxy-[1-(3,5-difluorophenyl)ethyl]carbamic acid is CC(c1cc(F)cc(F)c1)N(C(=O)O)C(=O)O.
What is the InChIKey of carboxy-[1-(3,5-difluorophenyl)ethyl]carbamic acid?
The InChIKey is BVMNMNNNFJZDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO4/c1-5(13(9(14)15)10(16)17)6-2-7(11)4-8(12)3-6/h2-5H,1H3,(H,14,15)(H,16,17).
What are the key properties of carboxy-[1-(3,5-difluorophenyl)ethyl]carbamic acid?
carboxy-[1-(3,5-difluorophenyl)ethyl]carbamic acid has a molecular weight of 245.18 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy-[1-(3,5-difluorophenyl)ethyl]carbamic acid is sourced from PubChem (CID 66955357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).