2-chloro-3-methoxy-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine

C13H17ClF3NO — CID 63388001

IUPAC2-chloro-3-methoxy-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine
SMILESCOCC(Cl)CN(C)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H17ClF3NO/c1-18(8-12(14)9-19-2)7-10-4-3-5-11(6-10)13(15,16)17/h3-6,12H,7-9H2,1-2H3
InChIKeyDHIWNBKCAAVFPW-UHFFFAOYSA-N
MW295.73 g/mol
LogP3.39
Rot. Bonds6

About 2-chloro-3-methoxy-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine

2-chloro-3-methoxy-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine (PubChem CID 63388001) has the molecular formula C13H17ClF3NO and a molecular weight of 295.73 g/mol. Its IUPAC name is 2-chloro-3-methoxy-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound Name2-chloro-3-methoxy-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine
PubChem CID63388001
Molecular FormulaC13H17ClF3NO
Molecular Weight295.73 g/mol
Exact Mass295.10
IUPAC Name2-chloro-3-methoxy-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine
SMILESCOCC(Cl)CN(C)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H17ClF3NO/c1-18(8-12(14)9-19-2)7-10-4-3-5-11(6-10)13(15,16)17/h3-6,12H,7-9H2,1-2H3
InChIKeyDHIWNBKCAAVFPW-UHFFFAOYSA-N
XLogP3.39
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-methylpropan-2-yl)oxy]-3-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propan-2-ol
CID 110898600
N-methyl-N-[(3-methylphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 570901
N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 105456998
3-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]aniline
CID 43457992
N-methyl-N-oxido-1-[3-(trifluoromethyl)phenyl]methanamine
CID 163878102
2-chloro-3-methoxy-N-[(6-methoxy-2-pyridinyl)methyl]-N-methylpropan-1-amine
CID 63985535
2-amino-N-[2-(dimethylamino)ethyl]-3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide;hydrochloride
CID 120993063
2-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]-3-methoxy-N-methylpropan-1-amine
CID 104794864
N-[(2-bromo-4-fluorophenyl)methyl]-2-chloro-3-methoxy-N-methylpropan-1-amine
CID 55183856
N',2,2-trimethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine;hydrochloride
CID 119928729
[1-methoxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]hydrazine
CID 105207214
N-(2-methoxyethoxy)-1-[3-(trifluoromethyl)phenyl]methanamine
CID 82714881

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methoxy-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The IUPAC name of 2-chloro-3-methoxy-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine (CID 63388001) is 2-chloro-3-methoxy-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for 2-chloro-3-methoxy-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for 2-chloro-3-methoxy-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine is COCC(Cl)CN(C)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-chloro-3-methoxy-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The InChIKey is DHIWNBKCAAVFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3NO/c1-18(8-12(14)9-19-2)7-10-4-3-5-11(6-10)13(15,16)17/h3-6,12H,7-9H2,1-2H3.
What are the key properties of 2-chloro-3-methoxy-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine?
2-chloro-3-methoxy-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine has a molecular weight of 295.73 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methoxy-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 63388001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).