1-(4-chloro-2,5-difluorophenyl)-1-(3-ethylcyclohexyl)-N-methylmethanamine

C16H22ClF2N — CID 104992374

IUPAC1-(4-chloro-2,5-difluorophenyl)-1-(3-ethylcyclohexyl)-N-methylmethanamine
SMILESCCC1CCCC(C(NC)c2cc(F)c(Cl)cc2F)C1
InChIInChI=1S/C16H22ClF2N/c1-3-10-5-4-6-11(7-10)16(20-2)12-8-15(19)13(17)9-14(12)18/h8-11,16,20H,3-7H2,1-2H3
InChIKeyKDPYDYJKRQKKBE-UHFFFAOYSA-N
MW301.81 g/mol
LogP5.10
Rot. Bonds4

About 1-(4-chloro-2,5-difluorophenyl)-1-(3-ethylcyclohexyl)-N-methylmethanamine

1-(4-chloro-2,5-difluorophenyl)-1-(3-ethylcyclohexyl)-N-methylmethanamine (PubChem CID 104992374) has the molecular formula C16H22ClF2N and a molecular weight of 301.81 g/mol. Its IUPAC name is 1-(4-chloro-2,5-difluorophenyl)-1-(3-ethylcyclohexyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(4-chloro-2,5-difluorophenyl)-1-(3-ethylcyclohexyl)-N-methylmethanamine
PubChem CID104992374
Molecular FormulaC16H22ClF2N
Molecular Weight301.81 g/mol
Exact Mass301.14
IUPAC Name1-(4-chloro-2,5-difluorophenyl)-1-(3-ethylcyclohexyl)-N-methylmethanamine
SMILESCCC1CCCC(C(NC)c2cc(F)c(Cl)cc2F)C1
InChIInChI=1S/C16H22ClF2N/c1-3-10-5-4-6-11(7-10)16(20-2)12-8-15(19)13(17)9-14(12)18/h8-11,16,20H,3-7H2,1-2H3
InChIKeyKDPYDYJKRQKKBE-UHFFFAOYSA-N
XLogP5.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.81
LogP ≤ 55.10
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-(2-chloro-3-fluorophenyl)-1-(3-ethylcyclohexyl)-N-methylmethanamine
CID 104992251
1-(3-ethylcyclohexyl)-1-(4-fluoro-2-methylphenyl)-N-methylmethanamine
CID 65415754
N-[(4-chloro-2,5-difluorophenyl)-cyclopentylmethyl]propan-1-amine
CID 115779199
1-(3-ethylcyclopentyl)-1-(2-fluoro-5-methylphenyl)-N-methylmethanamine
CID 65409640
1-(2-chloro-4-fluoro-5-methylphenyl)-1-cyclobutyl-N-methylmethanamine
CID 81045832
[(2-chlorophenyl)-(3-ethylcyclohexyl)methyl]hydrazine
CID 105211066
[(4-chlorophenyl)-(3-ethylcyclohexyl)methyl]hydrazine
CID 105193324
N-[(4-bromo-2-fluorophenyl)-(3-ethylcyclohexyl)methyl]propan-1-amine
CID 114906767
N-[(3-ethylcyclohexyl)-(2-fluoro-4-methoxyphenyl)methyl]ethanamine
CID 81301647
N-[(4-chloro-2,5-difluorophenyl)-(oxan-3-yl)methyl]ethanamine
CID 107138788
5-[1-(3-ethylcyclohexyl)ethyl]-1,2,3-trifluorobenzene
CID 90991272
1-(2,3-dihydrofuran-5-yl)-1-(3-ethylcyclohexyl)-N-methylmethanamine
CID 102651699

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,5-difluorophenyl)-1-(3-ethylcyclohexyl)-N-methylmethanamine?
The IUPAC name of 1-(4-chloro-2,5-difluorophenyl)-1-(3-ethylcyclohexyl)-N-methylmethanamine (CID 104992374) is 1-(4-chloro-2,5-difluorophenyl)-1-(3-ethylcyclohexyl)-N-methylmethanamine.
What is the SMILES notation for 1-(4-chloro-2,5-difluorophenyl)-1-(3-ethylcyclohexyl)-N-methylmethanamine?
The canonical SMILES for 1-(4-chloro-2,5-difluorophenyl)-1-(3-ethylcyclohexyl)-N-methylmethanamine is CCC1CCCC(C(NC)c2cc(F)c(Cl)cc2F)C1.
What is the InChIKey of 1-(4-chloro-2,5-difluorophenyl)-1-(3-ethylcyclohexyl)-N-methylmethanamine?
The InChIKey is KDPYDYJKRQKKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClF2N/c1-3-10-5-4-6-11(7-10)16(20-2)12-8-15(19)13(17)9-14(12)18/h8-11,16,20H,3-7H2,1-2H3.
What are the key properties of 1-(4-chloro-2,5-difluorophenyl)-1-(3-ethylcyclohexyl)-N-methylmethanamine?
1-(4-chloro-2,5-difluorophenyl)-1-(3-ethylcyclohexyl)-N-methylmethanamine has a molecular weight of 301.81 g/mol, XLogP of 5.10, 4 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)-1-(3-ethylcyclohexyl)-N-methylmethanamine is sourced from PubChem (CID 104992374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).