1-[3-chloro-4-(3,3,3-trifluoropropoxy)phenyl]-N-methylethanamine

C12H15ClF3NO — CID 82954132

IUPAC1-[3-chloro-4-(3,3,3-trifluoropropoxy)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(OCCC(F)(F)F)c(Cl)c1
InChIInChI=1S/C12H15ClF3NO/c1-8(17-2)9-3-4-11(10(13)7-9)18-6-5-12(14,15)16/h3-4,7-8,17H,5-6H2,1-2H3
InChIKeyDIMDCXQBGSKSAT-UHFFFAOYSA-N
MW281.71 g/mol
LogP3.95
Rot. Bonds5

About 1-[3-chloro-4-(3,3,3-trifluoropropoxy)phenyl]-N-methylethanamine

1-[3-chloro-4-(3,3,3-trifluoropropoxy)phenyl]-N-methylethanamine (PubChem CID 82954132) has the molecular formula C12H15ClF3NO and a molecular weight of 281.71 g/mol. Its IUPAC name is 1-[3-chloro-4-(3,3,3-trifluoropropoxy)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[3-chloro-4-(3,3,3-trifluoropropoxy)phenyl]-N-methylethanamine
PubChem CID82954132
Molecular FormulaC12H15ClF3NO
Molecular Weight281.71 g/mol
Exact Mass281.08
IUPAC Name1-[3-chloro-4-(3,3,3-trifluoropropoxy)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(OCCC(F)(F)F)c(Cl)c1
InChIInChI=1S/C12H15ClF3NO/c1-8(17-2)9-3-4-11(10(13)7-9)18-6-5-12(14,15)16/h3-4,7-8,17H,5-6H2,1-2H3
InChIKeyDIMDCXQBGSKSAT-UHFFFAOYSA-N
XLogP3.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.71
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-chloro-4-(4,4,4-trifluorobutoxy)phenyl]-N-ethylethanamine
CID 82790108
1-(3-chloro-4-hexoxyphenyl)-N-methylethanamine
CID 55222844
1-[3-chloro-4-(2-ethoxyethoxy)phenyl]-N-methylethanamine
CID 62911552
6-[2-chloro-4-[1-(methylamino)ethyl]phenoxy]hexan-1-ol
CID 107702855
N-[2-[2-chloro-4-[1-(methylamino)ethyl]phenoxy]ethyl]-N-methylcyclopropanamine
CID 102740312
1-[3-chloro-4-(3-phenylpropoxy)phenyl]-N-methylethanamine
CID 62912780
1-[3-chloro-4-(2-piperidin-1-ylethoxy)phenyl]-N-methylethanamine
CID 62911050
1-[3-chloro-4-(2-propylsulfonylethoxy)phenyl]-N-methylethanamine
CID 106722519
1-[3-chloro-4-(2-pyridin-2-ylethoxy)phenyl]-N-methylethanamine
CID 62911734
1-[2-chloro-4-(3,3,3-trifluoropropoxy)phenyl]-N-methylethanamine
CID 82954332
1-[3-chloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-amine
CID 64564905
1-[3-chloro-4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]-N-methylethanamine
CID 102999983

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(3,3,3-trifluoropropoxy)phenyl]-N-methylethanamine?
The IUPAC name of 1-[3-chloro-4-(3,3,3-trifluoropropoxy)phenyl]-N-methylethanamine (CID 82954132) is 1-[3-chloro-4-(3,3,3-trifluoropropoxy)phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[3-chloro-4-(3,3,3-trifluoropropoxy)phenyl]-N-methylethanamine?
The canonical SMILES for 1-[3-chloro-4-(3,3,3-trifluoropropoxy)phenyl]-N-methylethanamine is CNC(C)c1ccc(OCCC(F)(F)F)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(3,3,3-trifluoropropoxy)phenyl]-N-methylethanamine?
The InChIKey is DIMDCXQBGSKSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3NO/c1-8(17-2)9-3-4-11(10(13)7-9)18-6-5-12(14,15)16/h3-4,7-8,17H,5-6H2,1-2H3.
What are the key properties of 1-[3-chloro-4-(3,3,3-trifluoropropoxy)phenyl]-N-methylethanamine?
1-[3-chloro-4-(3,3,3-trifluoropropoxy)phenyl]-N-methylethanamine has a molecular weight of 281.71 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(3,3,3-trifluoropropoxy)phenyl]-N-methylethanamine is sourced from PubChem (CID 82954132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).