N-[(4-chlorophenyl)-(2,3,4,5,6-pentafluorophenyl)methyl]-N-ethylethanamine

C17H15ClF5N — CID 14664923

IUPACN-[(4-chlorophenyl)-(2,3,4,5,6-pentafluorophenyl)methyl]-N-ethylethanamine
SMILESCCN(CC)C(c1ccc(Cl)cc1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H15ClF5N/c1-3-24(4-2)17(9-5-7-10(18)8-6-9)11-12(19)14(21)16(23)15(22)13(11)20/h5-8,17H,3-4H2,1-2H3
InChIKeyWTKBPFZNRFUCAK-UHFFFAOYSA-N
MW363.76 g/mol
LogP5.47
Rot. Bonds5

About N-[(4-chlorophenyl)-(2,3,4,5,6-pentafluorophenyl)methyl]-N-ethylethanamine

N-[(4-chlorophenyl)-(2,3,4,5,6-pentafluorophenyl)methyl]-N-ethylethanamine (PubChem CID 14664923) has the molecular formula C17H15ClF5N and a molecular weight of 363.76 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-(2,3,4,5,6-pentafluorophenyl)methyl]-N-ethylethanamine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-(2,3,4,5,6-pentafluorophenyl)methyl]-N-ethylethanamine
PubChem CID14664923
Molecular FormulaC17H15ClF5N
Molecular Weight363.76 g/mol
Exact Mass363.08
IUPAC NameN-[(4-chlorophenyl)-(2,3,4,5,6-pentafluorophenyl)methyl]-N-ethylethanamine
SMILESCCN(CC)C(c1ccc(Cl)cc1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H15ClF5N/c1-3-24(4-2)17(9-5-7-10(18)8-6-9)11-12(19)14(21)16(23)15(22)13(11)20/h5-8,17H,3-4H2,1-2H3
InChIKeyWTKBPFZNRFUCAK-UHFFFAOYSA-N
XLogP5.47
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.76
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

Chlorcyclizine
CID 2710
Homochlorcyclizine
CID 3627
Chlorcyclizine Hydrochloride
CID 62413
Chlorcyclizine, (R)-
CID 688438
Homochlorcyclizine dihydrochloride
CID 656590
1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane
CID 5393145
Chlorcyclizine, (S)-
CID 688437
1-(Bis(4-chlorophenyl)methyl)-4-methylpiperazine
CID 3065515
1-((4-Chlorophenyl)(phenyl)methyl)-4-methyl-1,4-diazepane--hydrogen chloride (1/1)
CID 6602662
4-(4-chloro-3-fluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 9882047
(S)-(3-chlorophenyl)-[(2S)-1-[1-(3,5-difluorophenyl)pentyl]azetidin-2-yl]methanamine
CID 10193971
Pyrrolidine, 2-(4-chlorophenyl)-1-methyl-
CID 44387149

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-(2,3,4,5,6-pentafluorophenyl)methyl]-N-ethylethanamine?
The IUPAC name of N-[(4-chlorophenyl)-(2,3,4,5,6-pentafluorophenyl)methyl]-N-ethylethanamine (CID 14664923) is N-[(4-chlorophenyl)-(2,3,4,5,6-pentafluorophenyl)methyl]-N-ethylethanamine.
What is the SMILES notation for N-[(4-chlorophenyl)-(2,3,4,5,6-pentafluorophenyl)methyl]-N-ethylethanamine?
The canonical SMILES for N-[(4-chlorophenyl)-(2,3,4,5,6-pentafluorophenyl)methyl]-N-ethylethanamine is CCN(CC)C(c1ccc(Cl)cc1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of N-[(4-chlorophenyl)-(2,3,4,5,6-pentafluorophenyl)methyl]-N-ethylethanamine?
The InChIKey is WTKBPFZNRFUCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF5N/c1-3-24(4-2)17(9-5-7-10(18)8-6-9)11-12(19)14(21)16(23)15(22)13(11)20/h5-8,17H,3-4H2,1-2H3.
What are the key properties of N-[(4-chlorophenyl)-(2,3,4,5,6-pentafluorophenyl)methyl]-N-ethylethanamine?
N-[(4-chlorophenyl)-(2,3,4,5,6-pentafluorophenyl)methyl]-N-ethylethanamine has a molecular weight of 363.76 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-(2,3,4,5,6-pentafluorophenyl)methyl]-N-ethylethanamine is sourced from PubChem (CID 14664923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).