1-(3-bromo-2,6-difluorophenyl)-1-(2,2-dimethylcyclohexyl)-N-methylmethanamine

C16H22BrF2N — CID 107191863

IUPAC1-(3-bromo-2,6-difluorophenyl)-1-(2,2-dimethylcyclohexyl)-N-methylmethanamine
SMILESCNC(c1c(F)ccc(Br)c1F)C1CCCCC1(C)C
InChIInChI=1S/C16H22BrF2N/c1-16(2)9-5-4-6-10(16)15(20-3)13-12(18)8-7-11(17)14(13)19/h7-8,10,15,20H,4-6,9H2,1-3H3
InChIKeyXJTDLZVEGRCWAS-UHFFFAOYSA-N
MW346.26 g/mol
LogP5.20
Rot. Bonds3

About 1-(3-bromo-2,6-difluorophenyl)-1-(2,2-dimethylcyclohexyl)-N-methylmethanamine

1-(3-bromo-2,6-difluorophenyl)-1-(2,2-dimethylcyclohexyl)-N-methylmethanamine (PubChem CID 107191863) has the molecular formula C16H22BrF2N and a molecular weight of 346.26 g/mol. Its IUPAC name is 1-(3-bromo-2,6-difluorophenyl)-1-(2,2-dimethylcyclohexyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluorophenyl)-1-(2,2-dimethylcyclohexyl)-N-methylmethanamine
PubChem CID107191863
Molecular FormulaC16H22BrF2N
Molecular Weight346.26 g/mol
Exact Mass345.09
IUPAC Name1-(3-bromo-2,6-difluorophenyl)-1-(2,2-dimethylcyclohexyl)-N-methylmethanamine
SMILESCNC(c1c(F)ccc(Br)c1F)C1CCCCC1(C)C
InChIInChI=1S/C16H22BrF2N/c1-16(2)9-5-4-6-10(16)15(20-3)13-12(18)8-7-11(17)14(13)19/h7-8,10,15,20H,4-6,9H2,1-3H3
InChIKeyXJTDLZVEGRCWAS-UHFFFAOYSA-N
XLogP5.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.26
LogP ≤ 55.20
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

N-[(3-bromo-2,6-difluorophenyl)-(2,2-dimethylcyclopentyl)methyl]propan-1-amine
CID 107191868
1-(3,4-difluorophenyl)-1-(2,2-dimethylcyclohexyl)-N-methylmethanamine
CID 107177248
1-(3-bromo-2,6-difluorophenyl)-N-methyl-1-(4-methylcyclohexyl)methanamine
CID 106942370
1-(4-bromo-2,5-difluorophenyl)-1-(2,2-dimethylcyclopentyl)-N-methylmethanamine
CID 107177838
2-(3-bromo-4-fluorophenyl)-1-(2,2-dimethylcyclohexyl)-N-methylethanamine
CID 107188023
1-(2,4-dichlorophenyl)-1-(2,2-dimethylcyclohexyl)-N-methylmethanamine
CID 107177661
1-(4-chlorophenyl)-1-(2,2-dimethylcyclopentyl)-N-methylmethanamine
CID 107177171
N-[(2,2-dimethylcyclohexyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 107188716
[(3-bromo-2,6-difluorophenyl)-(1-methylcyclopentyl)methyl]hydrazine
CID 106945625
1-(2,2-dimethylcyclohexyl)-N-methyl-1-thiophen-3-ylmethanamine
CID 107189170
[(2,2-dimethylcyclohexyl)-(2-fluorophenyl)methyl]hydrazine
CID 107193522
1-(2,2-dimethylcyclohexyl)-N-methyl-1-(5-methylthiophen-2-yl)methanamine
CID 107177149

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-1-(2,2-dimethylcyclohexyl)-N-methylmethanamine?
The IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-1-(2,2-dimethylcyclohexyl)-N-methylmethanamine (CID 107191863) is 1-(3-bromo-2,6-difluorophenyl)-1-(2,2-dimethylcyclohexyl)-N-methylmethanamine.
What is the SMILES notation for 1-(3-bromo-2,6-difluorophenyl)-1-(2,2-dimethylcyclohexyl)-N-methylmethanamine?
The canonical SMILES for 1-(3-bromo-2,6-difluorophenyl)-1-(2,2-dimethylcyclohexyl)-N-methylmethanamine is CNC(c1c(F)ccc(Br)c1F)C1CCCCC1(C)C.
What is the InChIKey of 1-(3-bromo-2,6-difluorophenyl)-1-(2,2-dimethylcyclohexyl)-N-methylmethanamine?
The InChIKey is XJTDLZVEGRCWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrF2N/c1-16(2)9-5-4-6-10(16)15(20-3)13-12(18)8-7-11(17)14(13)19/h7-8,10,15,20H,4-6,9H2,1-3H3.
What are the key properties of 1-(3-bromo-2,6-difluorophenyl)-1-(2,2-dimethylcyclohexyl)-N-methylmethanamine?
1-(3-bromo-2,6-difluorophenyl)-1-(2,2-dimethylcyclohexyl)-N-methylmethanamine has a molecular weight of 346.26 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,6-difluorophenyl)-1-(2,2-dimethylcyclohexyl)-N-methylmethanamine is sourced from PubChem (CID 107191863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).