N-[cyclohexyl-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine

C15H18F5N — CID 114981388

IUPACN-[cyclohexyl-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine
SMILESCCNC(c1c(F)c(F)c(F)c(F)c1F)C1CCCCC1
InChIInChI=1S/C15H18F5N/c1-2-21-15(8-6-4-3-5-7-8)9-10(16)12(18)14(20)13(19)11(9)17/h8,15,21H,2-7H2,1H3
InChIKeyQNFJWDUSYBBLNU-UHFFFAOYSA-N
MW307.31 g/mol
LogP4.61
Rot. Bonds4

About N-[cyclohexyl-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine

N-[cyclohexyl-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine (PubChem CID 114981388) has the molecular formula C15H18F5N and a molecular weight of 307.31 g/mol. Its IUPAC name is N-[cyclohexyl-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[cyclohexyl-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine
PubChem CID114981388
Molecular FormulaC15H18F5N
Molecular Weight307.31 g/mol
Exact Mass307.14
IUPAC NameN-[cyclohexyl-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine
SMILESCCNC(c1c(F)c(F)c(F)c(F)c1F)C1CCCCC1
InChIInChI=1S/C15H18F5N/c1-2-21-15(8-6-4-3-5-7-8)9-10(16)12(18)14(20)13(19)11(9)17/h8,15,21H,2-7H2,1H3
InChIKeyQNFJWDUSYBBLNU-UHFFFAOYSA-N
XLogP4.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 54.61
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-[cyclohexyl-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine?
The IUPAC name of N-[cyclohexyl-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine (CID 114981388) is N-[cyclohexyl-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[cyclohexyl-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine?
The canonical SMILES for N-[cyclohexyl-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine is CCNC(c1c(F)c(F)c(F)c(F)c1F)C1CCCCC1.
What is the InChIKey of N-[cyclohexyl-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine?
The InChIKey is QNFJWDUSYBBLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F5N/c1-2-21-15(8-6-4-3-5-7-8)9-10(16)12(18)14(20)13(19)11(9)17/h8,15,21H,2-7H2,1H3.
What are the key properties of N-[cyclohexyl-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine?
N-[cyclohexyl-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine has a molecular weight of 307.31 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclohexyl-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine is sourced from PubChem (CID 114981388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).