1-(2-chloro-4,5-difluorophenyl)-N-propylbutan-1-amine

C13H18ClF2N — CID 107476598

IUPAC1-(2-chloro-4,5-difluorophenyl)-N-propylbutan-1-amine
SMILESCCCNC(CCC)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C13H18ClF2N/c1-3-5-13(17-6-4-2)9-7-11(15)12(16)8-10(9)14/h7-8,13,17H,3-6H2,1-2H3
InChIKeyFFYOTTKDTDTVRM-UHFFFAOYSA-N
MW261.74 g/mol
LogP4.46
Rot. Bonds6

About 1-(2-chloro-4,5-difluorophenyl)-N-propylbutan-1-amine

1-(2-chloro-4,5-difluorophenyl)-N-propylbutan-1-amine (PubChem CID 107476598) has the molecular formula C13H18ClF2N and a molecular weight of 261.74 g/mol. Its IUPAC name is 1-(2-chloro-4,5-difluorophenyl)-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(2-chloro-4,5-difluorophenyl)-N-propylbutan-1-amine
PubChem CID107476598
Molecular FormulaC13H18ClF2N
Molecular Weight261.74 g/mol
Exact Mass261.11
IUPAC Name1-(2-chloro-4,5-difluorophenyl)-N-propylbutan-1-amine
SMILESCCCNC(CCC)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C13H18ClF2N/c1-3-5-13(17-6-4-2)9-7-11(15)12(16)8-10(9)14/h7-8,13,17H,3-6H2,1-2H3
InChIKeyFFYOTTKDTDTVRM-UHFFFAOYSA-N
XLogP4.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.74
LogP ≤ 54.46
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

1-(4-chloro-2,5-difluorophenyl)-N-propylpentan-1-amine
CID 115833076
1-(2-chloro-4,5-difluorophenyl)-2-ethyl-N-propylbutan-1-amine
CID 107476596
N-propyl-1-(2,4,5-trifluorophenyl)hexan-1-amine
CID 103302863
N-propyl-1-(2,4,5-trifluorophenyl)octan-1-amine
CID 103303022
1-(5-bromo-2-fluorophenyl)-N-propylbutan-1-amine
CID 79742839
1-(2-chloro-4-fluoro-5-methylphenyl)-3,3,3-trifluoro-N-propylpropan-1-amine
CID 81045523
N-[1-(4-chloro-2,5-difluorophenyl)-2-propoxyethyl]propan-1-amine
CID 105008662
1-(4-chloro-2,5-difluorophenyl)-N-propyl-3-thiophen-2-ylpropan-1-amine
CID 115861199
N-[1-(2-chloro-4-fluoro-5-methylphenyl)-2-cyclopropylethyl]propan-1-amine
CID 81045921
N-[(2-chloro-4,5-difluorophenyl)-(5-methylfuran-2-yl)methyl]propan-1-amine
CID 107476667
3-(2,4-dichloro-5-fluorophenyl)-N-propylbutan-2-amine
CID 66438321
1-(4-bromo-5-chloro-2-fluorophenyl)-N-propylheptan-1-amine
CID 105399125

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,5-difluorophenyl)-N-propylbutan-1-amine?
The IUPAC name of 1-(2-chloro-4,5-difluorophenyl)-N-propylbutan-1-amine (CID 107476598) is 1-(2-chloro-4,5-difluorophenyl)-N-propylbutan-1-amine.
What is the SMILES notation for 1-(2-chloro-4,5-difluorophenyl)-N-propylbutan-1-amine?
The canonical SMILES for 1-(2-chloro-4,5-difluorophenyl)-N-propylbutan-1-amine is CCCNC(CCC)c1cc(F)c(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4,5-difluorophenyl)-N-propylbutan-1-amine?
The InChIKey is FFYOTTKDTDTVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF2N/c1-3-5-13(17-6-4-2)9-7-11(15)12(16)8-10(9)14/h7-8,13,17H,3-6H2,1-2H3.
What are the key properties of 1-(2-chloro-4,5-difluorophenyl)-N-propylbutan-1-amine?
1-(2-chloro-4,5-difluorophenyl)-N-propylbutan-1-amine has a molecular weight of 261.74 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,5-difluorophenyl)-N-propylbutan-1-amine is sourced from PubChem (CID 107476598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).