N-[(1-methoxycyclohexyl)-(2,3,4-trifluorophenyl)methyl]ethanamine

C16H22F3NO — CID 116763285

IUPACN-[(1-methoxycyclohexyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(F)c(F)c1F)C1(OC)CCCCC1
InChIInChI=1S/C16H22F3NO/c1-3-20-15(16(21-2)9-5-4-6-10-16)11-7-8-12(17)14(19)13(11)18/h7-8,15,20H,3-6,9-10H2,1-2H3
InChIKeyBLXVXGGGTYTLEH-UHFFFAOYSA-N
MW301.35 g/mol
LogP4.10
Rot. Bonds5

About N-[(1-methoxycyclohexyl)-(2,3,4-trifluorophenyl)methyl]ethanamine

N-[(1-methoxycyclohexyl)-(2,3,4-trifluorophenyl)methyl]ethanamine (PubChem CID 116763285) has the molecular formula C16H22F3NO and a molecular weight of 301.35 g/mol. Its IUPAC name is N-[(1-methoxycyclohexyl)-(2,3,4-trifluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(1-methoxycyclohexyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
PubChem CID116763285
Molecular FormulaC16H22F3NO
Molecular Weight301.35 g/mol
Exact Mass301.17
IUPAC NameN-[(1-methoxycyclohexyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(F)c(F)c1F)C1(OC)CCCCC1
InChIInChI=1S/C16H22F3NO/c1-3-20-15(16(21-2)9-5-4-6-10-16)11-7-8-12(17)14(19)13(11)18/h7-8,15,20H,3-6,9-10H2,1-2H3
InChIKeyBLXVXGGGTYTLEH-UHFFFAOYSA-N
XLogP4.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(1-methoxycyclohexyl)-(2,3,4-trifluorophenyl)methyl]ethanamine with MolForge

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Related Compounds

N-[(1-ethoxycyclopentyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 116762310
N-[(2,4-difluorophenyl)-(1-methoxycyclohexyl)methyl]ethanamine
CID 116763237
N-[(2,3-difluorophenyl)-(4-methoxyoxan-4-yl)methyl]ethanamine
CID 116765066
[(1-ethoxycyclohexyl)-(2,3,4-trifluorophenyl)methyl]hydrazine
CID 105276212
N-[(5-fluoro-2-methoxyphenyl)-(1-methoxycyclopentyl)methyl]ethanamine
CID 104611176
N-[(2,3-difluorophenyl)-(1-methoxycyclobutyl)methyl]propan-1-amine
CID 116714897
N-[(4-chlorophenyl)-(1-methoxycyclobutyl)methyl]ethanamine
CID 116714564
[(2,3-difluorophenyl)-(1-methoxycycloheptyl)methyl]hydrazine
CID 105278208
N-[(2-fluorophenyl)-(1-methoxy-4,4-dimethylcyclohexyl)methyl]ethanamine
CID 116769648
[(4-methoxyoxan-4-yl)-(2,3,4-trifluorophenyl)methyl]hydrazine
CID 105276457
N-[(1-methoxycyclopentyl)-(4-methylphenyl)methyl]ethanamine
CID 104611192
N-[(2-chloro-6-fluorophenyl)-(1-methoxycyclobutyl)methyl]ethanamine
CID 114275214

Frequently Asked Questions

What is the IUPAC name of N-[(1-methoxycyclohexyl)-(2,3,4-trifluorophenyl)methyl]ethanamine?
The IUPAC name of N-[(1-methoxycyclohexyl)-(2,3,4-trifluorophenyl)methyl]ethanamine (CID 116763285) is N-[(1-methoxycyclohexyl)-(2,3,4-trifluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(1-methoxycyclohexyl)-(2,3,4-trifluorophenyl)methyl]ethanamine?
The canonical SMILES for N-[(1-methoxycyclohexyl)-(2,3,4-trifluorophenyl)methyl]ethanamine is CCNC(c1ccc(F)c(F)c1F)C1(OC)CCCCC1.
What is the InChIKey of N-[(1-methoxycyclohexyl)-(2,3,4-trifluorophenyl)methyl]ethanamine?
The InChIKey is BLXVXGGGTYTLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO/c1-3-20-15(16(21-2)9-5-4-6-10-16)11-7-8-12(17)14(19)13(11)18/h7-8,15,20H,3-6,9-10H2,1-2H3.
What are the key properties of N-[(1-methoxycyclohexyl)-(2,3,4-trifluorophenyl)methyl]ethanamine?
N-[(1-methoxycyclohexyl)-(2,3,4-trifluorophenyl)methyl]ethanamine has a molecular weight of 301.35 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methoxycyclohexyl)-(2,3,4-trifluorophenyl)methyl]ethanamine is sourced from PubChem (CID 116763285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).