N-[(4-chloro-2,5-difluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine

C17H22ClF2N — CID 106656364

IUPACN-[(4-chloro-2,5-difluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
SMILESCCNC(/C1=C/CCCCCC1)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C17H22ClF2N/c1-2-21-17(12-8-6-4-3-5-7-9-12)13-10-16(20)14(18)11-15(13)19/h8,10-11,17,21H,2-7,9H2,1H3/b12-8+
InChIKeyCWIOVZKFQJPHOC-XYOKQWHBSA-N
MW313.82 g/mol
LogP5.55
Rot. Bonds4

About N-[(4-chloro-2,5-difluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine

N-[(4-chloro-2,5-difluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine (PubChem CID 106656364) has the molecular formula C17H22ClF2N and a molecular weight of 313.82 g/mol. Its IUPAC name is N-[(4-chloro-2,5-difluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-chloro-2,5-difluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
PubChem CID106656364
Molecular FormulaC17H22ClF2N
Molecular Weight313.82 g/mol
Exact Mass313.14
IUPAC NameN-[(4-chloro-2,5-difluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
SMILESCCNC(/C1=C/CCCCCC1)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C17H22ClF2N/c1-2-21-17(12-8-6-4-3-5-7-9-12)13-10-16(20)14(18)11-15(13)19/h8,10-11,17,21H,2-7,9H2,1H3/b12-8+
InChIKeyCWIOVZKFQJPHOC-XYOKQWHBSA-N
XLogP5.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.82
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chloro-2-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106652927
N-[(4-bromo-2-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106654774
N-[(4-chloro-2,5-difluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]ethanamine
CID 105033083
N-[(5-chloro-2-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106656210
N-[(4-bromo-2-fluorophenyl)-(cyclohexen-1-yl)methyl]ethanamine
CID 55196270
N-[[(1E)-cycloocten-1-yl]-(4-fluorophenyl)methyl]ethanamine
CID 106652433
(4-chloro-2,5-difluorophenyl)-(cyclohexen-1-yl)methanol
CID 82773069
N-[(2-bromo-3-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106656684
N-[(5-chloro-2-methoxyphenyl)-(cyclohexen-1-yl)methyl]ethanamine
CID 62079394
N-[cyclohepten-1-yl-(2-methylsulfanylphenyl)methyl]ethanamine
CID 103718540
N-[(3-chloro-4-iodophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106656144
N-[(3-chloro-2-fluorophenyl)-(cyclohepten-1-yl)methyl]propan-1-amine
CID 81264775

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2,5-difluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine?
The IUPAC name of N-[(4-chloro-2,5-difluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine (CID 106656364) is N-[(4-chloro-2,5-difluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine.
What is the SMILES notation for N-[(4-chloro-2,5-difluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine?
The canonical SMILES for N-[(4-chloro-2,5-difluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine is CCNC(/C1=C/CCCCCC1)c1cc(F)c(Cl)cc1F.
What is the InChIKey of N-[(4-chloro-2,5-difluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine?
The InChIKey is CWIOVZKFQJPHOC-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H22ClF2N/c1-2-21-17(12-8-6-4-3-5-7-9-12)13-10-16(20)14(18)11-15(13)19/h8,10-11,17,21H,2-7,9H2,1H3/b12-8+.
What are the key properties of N-[(4-chloro-2,5-difluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine?
N-[(4-chloro-2,5-difluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine has a molecular weight of 313.82 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2,5-difluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine is sourced from PubChem (CID 106656364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).