(1,1-difluoro-2-methoxyethyl)benzene;pentan-1-amine

C14H23F2NO — CID 164875323

IUPAC(1,1-difluoro-2-methoxyethyl)benzene;pentan-1-amine
SMILESCCCCCN.COCC(F)(F)c1ccccc1
InChIInChI=1S/C9H10F2O.C5H13N/c1-12-7-9(10,11)8-5-3-2-4-6-8;1-2-3-4-5-6/h2-6H,7H2,1H3;2-6H2,1H3
InChIKeyNZBXDGYSXLZETF-UHFFFAOYSA-N
MW259.34 g/mol
LogP3.56
Rot. Bonds6

About (1,1-difluoro-2-methoxyethyl)benzene;pentan-1-amine

(1,1-difluoro-2-methoxyethyl)benzene;pentan-1-amine (PubChem CID 164875323) has the molecular formula C14H23F2NO and a molecular weight of 259.34 g/mol. Its IUPAC name is (1,1-difluoro-2-methoxyethyl)benzene;pentan-1-amine.

Molecular Properties

Compound Name(1,1-difluoro-2-methoxyethyl)benzene;pentan-1-amine
PubChem CID164875323
Molecular FormulaC14H23F2NO
Molecular Weight259.34 g/mol
Exact Mass259.17
IUPAC Name(1,1-difluoro-2-methoxyethyl)benzene;pentan-1-amine
SMILESCCCCCN.COCC(F)(F)c1ccccc1
InChIInChI=1S/C9H10F2O.C5H13N/c1-12-7-9(10,11)8-5-3-2-4-6-8;1-2-3-4-5-6/h2-6H,7H2,1H3;2-6H2,1H3
InChIKeyNZBXDGYSXLZETF-UHFFFAOYSA-N
XLogP3.56
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.34
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,1-difluoro-2-methoxyethyl)benzene;pentan-1-amine?
The IUPAC name of (1,1-difluoro-2-methoxyethyl)benzene;pentan-1-amine (CID 164875323) is (1,1-difluoro-2-methoxyethyl)benzene;pentan-1-amine.
What is the SMILES notation for (1,1-difluoro-2-methoxyethyl)benzene;pentan-1-amine?
The canonical SMILES for (1,1-difluoro-2-methoxyethyl)benzene;pentan-1-amine is CCCCCN.COCC(F)(F)c1ccccc1.
What is the InChIKey of (1,1-difluoro-2-methoxyethyl)benzene;pentan-1-amine?
The InChIKey is NZBXDGYSXLZETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2O.C5H13N/c1-12-7-9(10,11)8-5-3-2-4-6-8;1-2-3-4-5-6/h2-6H,7H2,1H3;2-6H2,1H3.
What are the key properties of (1,1-difluoro-2-methoxyethyl)benzene;pentan-1-amine?
(1,1-difluoro-2-methoxyethyl)benzene;pentan-1-amine has a molecular weight of 259.34 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-difluoro-2-methoxyethyl)benzene;pentan-1-amine is sourced from PubChem (CID 164875323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).