(4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)methanamine

C13H15F2NO — CID 114619870

IUPAC(4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)methanamine
SMILESNCc1cc(F)c(OC2C=CCCC2)c(F)c1
InChIInChI=1S/C13H15F2NO/c14-11-6-9(8-16)7-12(15)13(11)17-10-4-2-1-3-5-10/h2,4,6-7,10H,1,3,5,8,16H2
InChIKeyCRXKWRSVFYGSMW-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.91
Rot. Bonds3

About (4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)methanamine

(4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)methanamine (PubChem CID 114619870) has the molecular formula C13H15F2NO and a molecular weight of 239.27 g/mol. Its IUPAC name is (4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)methanamine.

Molecular Properties

Compound Name(4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)methanamine
PubChem CID114619870
Molecular FormulaC13H15F2NO
Molecular Weight239.27 g/mol
Exact Mass239.11
IUPAC Name(4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)methanamine
SMILESNCc1cc(F)c(OC2C=CCCC2)c(F)c1
InChIInChI=1S/C13H15F2NO/c14-11-6-9(8-16)7-12(15)13(11)17-10-4-2-1-3-5-10/h2,4,6-7,10H,1,3,5,8,16H2
InChIKeyCRXKWRSVFYGSMW-UHFFFAOYSA-N
XLogP2.91
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)methanamine?
The IUPAC name of (4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)methanamine (CID 114619870) is (4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)methanamine.
What is the SMILES notation for (4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)methanamine?
The canonical SMILES for (4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)methanamine is NCc1cc(F)c(OC2C=CCCC2)c(F)c1.
What is the InChIKey of (4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)methanamine?
The InChIKey is CRXKWRSVFYGSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO/c14-11-6-9(8-16)7-12(15)13(11)17-10-4-2-1-3-5-10/h2,4,6-7,10H,1,3,5,8,16H2.
What are the key properties of (4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)methanamine?
(4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)methanamine has a molecular weight of 239.27 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)methanamine is sourced from PubChem (CID 114619870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).