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

C13H15ClF5N — CID 105023875

IUPAC1-(4-chloro-2,5-difluorophenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine
SMILESCCNC(CCCC(F)(F)F)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C13H15ClF5N/c1-2-20-12(4-3-5-13(17,18)19)8-6-11(16)9(14)7-10(8)15/h6-7,12,20H,2-5H2,1H3
InChIKeyFYRQZVUCOCFVNW-UHFFFAOYSA-N
MW315.71 g/mol
LogP5.00
Rot. Bonds6

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

1-(4-chloro-2,5-difluorophenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine (PubChem CID 105023875) has the molecular formula C13H15ClF5N and a molecular weight of 315.71 g/mol. Its IUPAC name is 1-(4-chloro-2,5-difluorophenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine.

Molecular Properties

Compound Name1-(4-chloro-2,5-difluorophenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine
PubChem CID105023875
Molecular FormulaC13H15ClF5N
Molecular Weight315.71 g/mol
Exact Mass315.08
IUPAC Name1-(4-chloro-2,5-difluorophenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine
SMILESCCNC(CCCC(F)(F)F)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C13H15ClF5N/c1-2-20-12(4-3-5-13(17,18)19)8-6-11(16)9(14)7-10(8)15/h6-7,12,20H,2-5H2,1H3
InChIKeyFYRQZVUCOCFVNW-UHFFFAOYSA-N
XLogP5.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.71
LogP ≤ 55.00
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-ethylhexan-1-amine
CID 115837042
1-(4-chloro-2,5-difluorophenyl)-3-cyclopropyl-N-ethylpropan-1-amine
CID 104994770
1-(3,5-dichlorophenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine
CID 105024119
1-(4-chloro-2,5-difluorophenyl)-N-ethylhex-4-yn-1-amine
CID 105037119
1-(4-bromo-2-chlorophenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine
CID 105023825
1-(4-chloro-2,5-difluorophenyl)-4,4,4-trifluorobutan-1-ol
CID 115808880
1-(4-chloro-2,5-difluorophenyl)-N-propylpentan-1-amine
CID 115833076
1-(3,5-difluorophenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine
CID 115516524
1-(2-bromo-3,4-difluorophenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine
CID 107539337
1-(3-bromo-2-chlorophenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine
CID 105024138
N-ethyl-1-(2,4,5-trifluorophenyl)nonan-1-amine
CID 103302785
1-(4-chloro-2,5-difluorophenyl)-N-ethyl-2,2-dimethylpropan-1-amine
CID 115854210

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,5-difluorophenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine?
The IUPAC name of 1-(4-chloro-2,5-difluorophenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine (CID 105023875) is 1-(4-chloro-2,5-difluorophenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine.
What is the SMILES notation for 1-(4-chloro-2,5-difluorophenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine?
The canonical SMILES for 1-(4-chloro-2,5-difluorophenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine is CCNC(CCCC(F)(F)F)c1cc(F)c(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2,5-difluorophenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine?
The InChIKey is FYRQZVUCOCFVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF5N/c1-2-20-12(4-3-5-13(17,18)19)8-6-11(16)9(14)7-10(8)15/h6-7,12,20H,2-5H2,1H3.
What are the key properties of 1-(4-chloro-2,5-difluorophenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine?
1-(4-chloro-2,5-difluorophenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine has a molecular weight of 315.71 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,5-difluorophenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine is sourced from PubChem (CID 105023875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).