1-[5-[(2-chloro-4-fluorophenyl)methoxy]-2-pyridinyl]butan-2-amine

C16H18ClFN2O — CID 79791052

IUPAC1-[5-[(2-chloro-4-fluorophenyl)methoxy]-2-pyridinyl]butan-2-amine
SMILESCCC(N)Cc1ccc(OCc2ccc(F)cc2Cl)cn1
InChIInChI=1S/C16H18ClFN2O/c1-2-13(19)8-14-5-6-15(9-20-14)21-10-11-3-4-12(18)7-16(11)17/h3-7,9,13H,2,8,10,19H2,1H3
InChIKeyCPQZOICINXRKAL-UHFFFAOYSA-N
MW308.78 g/mol
LogP3.73
Rot. Bonds6

About 1-[5-[(2-chloro-4-fluorophenyl)methoxy]-2-pyridinyl]butan-2-amine

1-[5-[(2-chloro-4-fluorophenyl)methoxy]-2-pyridinyl]butan-2-amine (PubChem CID 79791052) has the molecular formula C16H18ClFN2O and a molecular weight of 308.78 g/mol. Its IUPAC name is 1-[5-[(2-chloro-4-fluorophenyl)methoxy]-2-pyridinyl]butan-2-amine.

Molecular Properties

Compound Name1-[5-[(2-chloro-4-fluorophenyl)methoxy]-2-pyridinyl]butan-2-amine
PubChem CID79791052
Molecular FormulaC16H18ClFN2O
Molecular Weight308.78 g/mol
Exact Mass308.11
IUPAC Name1-[5-[(2-chloro-4-fluorophenyl)methoxy]-2-pyridinyl]butan-2-amine
SMILESCCC(N)Cc1ccc(OCc2ccc(F)cc2Cl)cn1
InChIInChI=1S/C16H18ClFN2O/c1-2-13(19)8-14-5-6-15(9-20-14)21-10-11-3-4-12(18)7-16(11)17/h3-7,9,13H,2,8,10,19H2,1H3
InChIKeyCPQZOICINXRKAL-UHFFFAOYSA-N
XLogP3.73
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.78
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2-chloro-4-fluorophenyl)methoxy]-2-pyridinyl]butan-2-amine?
The IUPAC name of 1-[5-[(2-chloro-4-fluorophenyl)methoxy]-2-pyridinyl]butan-2-amine (CID 79791052) is 1-[5-[(2-chloro-4-fluorophenyl)methoxy]-2-pyridinyl]butan-2-amine.
What is the SMILES notation for 1-[5-[(2-chloro-4-fluorophenyl)methoxy]-2-pyridinyl]butan-2-amine?
The canonical SMILES for 1-[5-[(2-chloro-4-fluorophenyl)methoxy]-2-pyridinyl]butan-2-amine is CCC(N)Cc1ccc(OCc2ccc(F)cc2Cl)cn1.
What is the InChIKey of 1-[5-[(2-chloro-4-fluorophenyl)methoxy]-2-pyridinyl]butan-2-amine?
The InChIKey is CPQZOICINXRKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN2O/c1-2-13(19)8-14-5-6-15(9-20-14)21-10-11-3-4-12(18)7-16(11)17/h3-7,9,13H,2,8,10,19H2,1H3.
What are the key properties of 1-[5-[(2-chloro-4-fluorophenyl)methoxy]-2-pyridinyl]butan-2-amine?
1-[5-[(2-chloro-4-fluorophenyl)methoxy]-2-pyridinyl]butan-2-amine has a molecular weight of 308.78 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2-chloro-4-fluorophenyl)methoxy]-2-pyridinyl]butan-2-amine is sourced from PubChem (CID 79791052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).