4-[(2-bromo-4,5-difluorophenyl)methylamino]cyclohexane-1-carboxylic acid

C14H16BrF2NO2 — CID 122034213

IUPAC4-[(2-bromo-4,5-difluorophenyl)methylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NCc2cc(F)c(F)cc2Br)CC1
InChIInChI=1S/C14H16BrF2NO2/c15-11-6-13(17)12(16)5-9(11)7-18-10-3-1-8(2-4-10)14(19)20/h5-6,8,10,18H,1-4,7H2,(H,19,20)
InChIKeyMPOHJMNSRMQLSS-UHFFFAOYSA-N
MW348.19 g/mol
LogP3.46
Rot. Bonds4

About 4-[(2-bromo-4,5-difluorophenyl)methylamino]cyclohexane-1-carboxylic acid

4-[(2-bromo-4,5-difluorophenyl)methylamino]cyclohexane-1-carboxylic acid (PubChem CID 122034213) has the molecular formula C14H16BrF2NO2 and a molecular weight of 348.19 g/mol. Its IUPAC name is 4-[(2-bromo-4,5-difluorophenyl)methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-bromo-4,5-difluorophenyl)methylamino]cyclohexane-1-carboxylic acid
PubChem CID122034213
Molecular FormulaC14H16BrF2NO2
Molecular Weight348.19 g/mol
Exact Mass347.03
IUPAC Name4-[(2-bromo-4,5-difluorophenyl)methylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NCc2cc(F)c(F)cc2Br)CC1
InChIInChI=1S/C14H16BrF2NO2/c15-11-6-13(17)12(16)5-9(11)7-18-10-3-1-8(2-4-10)14(19)20/h5-6,8,10,18H,1-4,7H2,(H,19,20)
InChIKeyMPOHJMNSRMQLSS-UHFFFAOYSA-N
XLogP3.46
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.19
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4,5-difluorophenyl)methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2-bromo-4,5-difluorophenyl)methylamino]cyclohexane-1-carboxylic acid (CID 122034213) is 4-[(2-bromo-4,5-difluorophenyl)methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2-bromo-4,5-difluorophenyl)methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2-bromo-4,5-difluorophenyl)methylamino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NCc2cc(F)c(F)cc2Br)CC1.
What is the InChIKey of 4-[(2-bromo-4,5-difluorophenyl)methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is MPOHJMNSRMQLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF2NO2/c15-11-6-13(17)12(16)5-9(11)7-18-10-3-1-8(2-4-10)14(19)20/h5-6,8,10,18H,1-4,7H2,(H,19,20).
What are the key properties of 4-[(2-bromo-4,5-difluorophenyl)methylamino]cyclohexane-1-carboxylic acid?
4-[(2-bromo-4,5-difluorophenyl)methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 348.19 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-4,5-difluorophenyl)methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122034213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).