N-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]propan-2-amine

C12H15F4NO — CID 103615857

IUPACN-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(OCC(F)(F)F)c(F)c1
InChIInChI=1S/C12H15F4NO/c1-8(2)17-6-9-3-4-11(10(13)5-9)18-7-12(14,15)16/h3-5,8,17H,6-7H2,1-2H3
InChIKeyCQMBYIXBTMQQJS-UHFFFAOYSA-N
MW265.25 g/mol
LogP3.26
Rot. Bonds5

About N-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]propan-2-amine

N-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]propan-2-amine (PubChem CID 103615857) has the molecular formula C12H15F4NO and a molecular weight of 265.25 g/mol. Its IUPAC name is N-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]propan-2-amine
PubChem CID103615857
Molecular FormulaC12H15F4NO
Molecular Weight265.25 g/mol
Exact Mass265.11
IUPAC NameN-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(OCC(F)(F)F)c(F)c1
InChIInChI=1S/C12H15F4NO/c1-8(2)17-6-9-3-4-11(10(13)5-9)18-7-12(14,15)16/h3-5,8,17H,6-7H2,1-2H3
InChIKeyCQMBYIXBTMQQJS-UHFFFAOYSA-N
XLogP3.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.25
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-but-2-ynoxy-3-fluorophenyl)methyl]propan-2-amine
CID 107687869
2-[2-fluoro-4-[(propan-2-ylamino)methyl]phenoxy]-N-(2-methylpropyl)acetamide
CID 107687871
3-[[2-fluoro-4-[(propan-2-ylamino)methyl]phenoxy]methyl]phenol
CID 107687781
2-[2-fluoro-4-[(propan-2-ylamino)methyl]phenoxy]-N-propylacetamide
CID 107687590
N-[(3-fluoro-4-phenoxyphenyl)methyl]propan-2-amine
CID 43283192
N-[[4-[(2-bromophenyl)methoxy]-3-fluorophenyl]methyl]propan-2-amine
CID 107687726
N-[(3-fluoro-4-pentan-2-yloxyphenyl)methyl]propan-2-amine
CID 107891159
N-[[4-[(4-bromothiophen-2-yl)methoxy]-3-fluorophenyl]methyl]propan-2-amine
CID 107687443
N-[[3-fluoro-4-(4-iodophenoxy)phenyl]methyl]propan-2-amine
CID 43283656
N-[[4-butoxy-3-(trifluoromethyl)phenyl]methyl]propan-2-amine
CID 63319928
N-[[3-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]propan-2-amine
CID 107687734
N-[[3-fluoro-4-(3-fluorophenoxy)phenyl]methyl]propan-2-amine
CID 43283333

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]propan-2-amine (CID 103615857) is N-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]propan-2-amine is CC(C)NCc1ccc(OCC(F)(F)F)c(F)c1.
What is the InChIKey of N-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]propan-2-amine?
The InChIKey is CQMBYIXBTMQQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F4NO/c1-8(2)17-6-9-3-4-11(10(13)5-9)18-7-12(14,15)16/h3-5,8,17H,6-7H2,1-2H3.
What are the key properties of N-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]propan-2-amine?
N-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]propan-2-amine has a molecular weight of 265.25 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 103615857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).