3-(2,4-dichloro-5-fluorophenyl)-N-propylbutan-2-amine

C13H18Cl2FN — CID 66438321

IUPAC3-(2,4-dichloro-5-fluorophenyl)-N-propylbutan-2-amine
SMILESCCCNC(C)C(C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C13H18Cl2FN/c1-4-5-17-9(3)8(2)10-6-13(16)12(15)7-11(10)14/h6-9,17H,4-5H2,1-3H3
InChIKeyFSRGDEAQAWSUDK-UHFFFAOYSA-N
MW278.20 g/mol
LogP4.62
Rot. Bonds5

About 3-(2,4-dichloro-5-fluorophenyl)-N-propylbutan-2-amine

3-(2,4-dichloro-5-fluorophenyl)-N-propylbutan-2-amine (PubChem CID 66438321) has the molecular formula C13H18Cl2FN and a molecular weight of 278.20 g/mol. Its IUPAC name is 3-(2,4-dichloro-5-fluorophenyl)-N-propylbutan-2-amine.

Molecular Properties

Compound Name3-(2,4-dichloro-5-fluorophenyl)-N-propylbutan-2-amine
PubChem CID66438321
Molecular FormulaC13H18Cl2FN
Molecular Weight278.20 g/mol
Exact Mass277.08
IUPAC Name3-(2,4-dichloro-5-fluorophenyl)-N-propylbutan-2-amine
SMILESCCCNC(C)C(C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C13H18Cl2FN/c1-4-5-17-9(3)8(2)10-6-13(16)12(15)7-11(10)14/h6-9,17H,4-5H2,1-3H3
InChIKeyFSRGDEAQAWSUDK-UHFFFAOYSA-N
XLogP4.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.20
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dichloro-5-fluorophenyl)-4-methyl-N-propylpentan-3-amine
CID 79298947
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]octan-1-amine
CID 115566984
1-(2-chloro-4,5-difluorophenyl)-N-propylbutan-1-amine
CID 107476598
1-butan-2-yl-2,4-dichloro-5-fluorobenzene
CID 118487381
1-(4-chloro-2,5-difluorophenyl)-N-propylpentan-1-amine
CID 115833076
2-(2,4-dichloro-5-fluorophenyl)-N-propan-2-ylpropan-1-amine
CID 66438476
1-(2-chloro-4,5-difluorophenyl)-2-ethyl-N-propylbutan-1-amine
CID 107476596
N-[1-(4-chloro-2,5-difluorophenyl)-2-propoxyethyl]propan-1-amine
CID 105008662
N-[(4-chloro-2,5-difluorophenyl)-cyclopentylmethyl]propan-1-amine
CID 115779199
4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]butan-1-ol
CID 106840626
1-(2,4-dichloro-5-fluorophenyl)-N-ethoxyethanamine
CID 82709029
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]prop-2-en-1-amine
CID 43231321

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichloro-5-fluorophenyl)-N-propylbutan-2-amine?
The IUPAC name of 3-(2,4-dichloro-5-fluorophenyl)-N-propylbutan-2-amine (CID 66438321) is 3-(2,4-dichloro-5-fluorophenyl)-N-propylbutan-2-amine.
What is the SMILES notation for 3-(2,4-dichloro-5-fluorophenyl)-N-propylbutan-2-amine?
The canonical SMILES for 3-(2,4-dichloro-5-fluorophenyl)-N-propylbutan-2-amine is CCCNC(C)C(C)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 3-(2,4-dichloro-5-fluorophenyl)-N-propylbutan-2-amine?
The InChIKey is FSRGDEAQAWSUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2FN/c1-4-5-17-9(3)8(2)10-6-13(16)12(15)7-11(10)14/h6-9,17H,4-5H2,1-3H3.
What are the key properties of 3-(2,4-dichloro-5-fluorophenyl)-N-propylbutan-2-amine?
3-(2,4-dichloro-5-fluorophenyl)-N-propylbutan-2-amine has a molecular weight of 278.20 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichloro-5-fluorophenyl)-N-propylbutan-2-amine is sourced from PubChem (CID 66438321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).