4-[(5-chloro-2-fluorophenyl)methoxy]-N-propan-2-ylbutan-1-amine

C14H21ClFNO — CID 21196071

IUPAC4-[(5-chloro-2-fluorophenyl)methoxy]-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCCCCOCc1cc(Cl)ccc1F
InChIInChI=1S/C14H21ClFNO/c1-11(2)17-7-3-4-8-18-10-12-9-13(15)5-6-14(12)16/h5-6,9,11,17H,3-4,7-8,10H2,1-2H3
InChIKeyOPEIFWUBXVUGLO-UHFFFAOYSA-N
MW273.78 g/mol
LogP3.77
Rot. Bonds8

About 4-[(5-chloro-2-fluorophenyl)methoxy]-N-propan-2-ylbutan-1-amine

4-[(5-chloro-2-fluorophenyl)methoxy]-N-propan-2-ylbutan-1-amine (PubChem CID 21196071) has the molecular formula C14H21ClFNO and a molecular weight of 273.78 g/mol. Its IUPAC name is 4-[(5-chloro-2-fluorophenyl)methoxy]-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name4-[(5-chloro-2-fluorophenyl)methoxy]-N-propan-2-ylbutan-1-amine
PubChem CID21196071
Molecular FormulaC14H21ClFNO
Molecular Weight273.78 g/mol
Exact Mass273.13
IUPAC Name4-[(5-chloro-2-fluorophenyl)methoxy]-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCCCCOCc1cc(Cl)ccc1F
InChIInChI=1S/C14H21ClFNO/c1-11(2)17-7-3-4-8-18-10-12-9-13(15)5-6-14(12)16/h5-6,9,11,17H,3-4,7-8,10H2,1-2H3
InChIKeyOPEIFWUBXVUGLO-UHFFFAOYSA-N
XLogP3.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
LogP ≤ 53.77
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 4-[(5-chloro-2-fluorophenyl)methoxy]-N-propan-2-ylbutan-1-amine?
The IUPAC name of 4-[(5-chloro-2-fluorophenyl)methoxy]-N-propan-2-ylbutan-1-amine (CID 21196071) is 4-[(5-chloro-2-fluorophenyl)methoxy]-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for 4-[(5-chloro-2-fluorophenyl)methoxy]-N-propan-2-ylbutan-1-amine?
The canonical SMILES for 4-[(5-chloro-2-fluorophenyl)methoxy]-N-propan-2-ylbutan-1-amine is CC(C)NCCCCOCc1cc(Cl)ccc1F.
What is the InChIKey of 4-[(5-chloro-2-fluorophenyl)methoxy]-N-propan-2-ylbutan-1-amine?
The InChIKey is OPEIFWUBXVUGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFNO/c1-11(2)17-7-3-4-8-18-10-12-9-13(15)5-6-14(12)16/h5-6,9,11,17H,3-4,7-8,10H2,1-2H3.
What are the key properties of 4-[(5-chloro-2-fluorophenyl)methoxy]-N-propan-2-ylbutan-1-amine?
4-[(5-chloro-2-fluorophenyl)methoxy]-N-propan-2-ylbutan-1-amine has a molecular weight of 273.78 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-fluorophenyl)methoxy]-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 21196071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).