N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-2,2,2-trifluoroethanamine

C11H13ClF3NO — CID 115257865

IUPACN-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-2,2,2-trifluoroethanamine
SMILESCOc1cc(C)c(Cl)cc1CNCC(F)(F)F
InChIInChI=1S/C11H13ClF3NO/c1-7-3-10(17-2)8(4-9(7)12)5-16-6-11(13,14)15/h3-4,16H,5-6H2,1-2H3
InChIKeyVMUBALAJBKXHLQ-UHFFFAOYSA-N
MW267.68 g/mol
LogP3.31
Rot. Bonds4

About N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-2,2,2-trifluoroethanamine

N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-2,2,2-trifluoroethanamine (PubChem CID 115257865) has the molecular formula C11H13ClF3NO and a molecular weight of 267.68 g/mol. Its IUPAC name is N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-2,2,2-trifluoroethanamine
PubChem CID115257865
Molecular FormulaC11H13ClF3NO
Molecular Weight267.68 g/mol
Exact Mass267.06
IUPAC NameN-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-2,2,2-trifluoroethanamine
SMILESCOc1cc(C)c(Cl)cc1CNCC(F)(F)F
InChIInChI=1S/C11H13ClF3NO/c1-7-3-10(17-2)8(4-9(7)12)5-16-6-11(13,14)15/h3-4,16H,5-6H2,1-2H3
InChIKeyVMUBALAJBKXHLQ-UHFFFAOYSA-N
XLogP3.31
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.68
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-chloro-2-methoxy-4-methylphenyl)-N-(chloromethyl)methanamine
CID 115263017
[(5-chloro-2-methoxy-4-methylphenyl)methylamino]methanethiol
CID 115227920
2-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]ethanethiol
CID 115223946
2-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]ethanol
CID 96660011
4-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]butan-2-one
CID 115235659
1-chloro-5-(chloromethyl)-4-methoxy-2-methylbenzene
CID 82470034
N-[(2-chloro-4-methoxyphenyl)methyl]-2,2,2-trifluoroethanamine
CID 115257878
N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]cyclopentanamine
CID 82298659
1-chloro-2-methoxy-4-methyl-5-(2,2,2-trifluoroethyl)benzene
CID 116932143
3-[(5-chloro-4-methoxy-2-methylphenyl)methylamino]-2,2-dimethylpropanenitrile
CID 115234028
N-[(2,4-dimethoxy-3-methylphenyl)methyl]-2,2,2-trifluoroethanamine
CID 115257877
[2-(5-chloro-2-methoxy-4-methylphenyl)ethylamino]methanethiol
CID 115228245

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-2,2,2-trifluoroethanamine (CID 115257865) is N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-2,2,2-trifluoroethanamine is COc1cc(C)c(Cl)cc1CNCC(F)(F)F.
What is the InChIKey of N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-2,2,2-trifluoroethanamine?
The InChIKey is VMUBALAJBKXHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3NO/c1-7-3-10(17-2)8(4-9(7)12)5-16-6-11(13,14)15/h3-4,16H,5-6H2,1-2H3.
What are the key properties of N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-2,2,2-trifluoroethanamine?
N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-2,2,2-trifluoroethanamine has a molecular weight of 267.68 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 115257865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).