trans-(1S,2S)-2-[(2-bromo-4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid

C11H9BrFNO3 — CID 93320702

IUPACtrans-(1S,2S)-2-[(2-bromo-4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H]1C(=O)Nc1ccc(F)cc1Br
InChIInChI=1S/C11H9BrFNO3/c12-8-3-5(13)1-2-9(8)14-10(15)6-4-7(6)11(16)17/h1-3,6-7H,4H2,(H,14,15)(H,16,17)/t6-,7-/m0/s1
InChIKeyJUNQCCVZTYVKPN-BQBZGAKWSA-N
MW302.10 g/mol
LogP2.25
Rot. Bonds3

About trans-(1S,2S)-2-[(2-bromo-4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[(2-bromo-4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 93320702) has the molecular formula C11H9BrFNO3 and a molecular weight of 302.10 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(2-bromo-4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(2-bromo-4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID93320702
Molecular FormulaC11H9BrFNO3
Molecular Weight302.10 g/mol
Exact Mass300.97
IUPAC Nametrans-(1S,2S)-2-[(2-bromo-4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H]1C(=O)Nc1ccc(F)cc1Br
InChIInChI=1S/C11H9BrFNO3/c12-8-3-5(13)1-2-9(8)14-10(15)6-4-7(6)11(16)17/h1-3,6-7H,4H2,(H,14,15)(H,16,17)/t6-,7-/m0/s1
InChIKeyJUNQCCVZTYVKPN-BQBZGAKWSA-N
XLogP2.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.10
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(2-bromo-4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[(2-bromo-4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid (CID 93320702) is trans-(1S,2S)-2-[(2-bromo-4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[(2-bromo-4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[(2-bromo-4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid is O=C(O)[C@H]1C[C@@H]1C(=O)Nc1ccc(F)cc1Br.
What is the InChIKey of trans-(1S,2S)-2-[(2-bromo-4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is JUNQCCVZTYVKPN-BQBZGAKWSA-N. The full InChI is InChI=1S/C11H9BrFNO3/c12-8-3-5(13)1-2-9(8)14-10(15)6-4-7(6)11(16)17/h1-3,6-7H,4H2,(H,14,15)(H,16,17)/t6-,7-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[(2-bromo-4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[(2-bromo-4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 302.10 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[(2-bromo-4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 93320702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).