1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-3-yl)methanamine

C14H17F4NO — CID 107289018

IUPAC1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-3-yl)methanamine
SMILESCNC(c1ccc(C(F)(F)F)c(F)c1)C1CCCOC1
InChIInChI=1S/C14H17F4NO/c1-19-13(10-3-2-6-20-8-10)9-4-5-11(12(15)7-9)14(16,17)18/h4-5,7,10,13,19H,2-3,6,8H2,1H3
InChIKeyAQFXZYJTAHLNBR-UHFFFAOYSA-N
MW291.29 g/mol
LogP3.53
Rot. Bonds3

About 1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-3-yl)methanamine

1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-3-yl)methanamine (PubChem CID 107289018) has the molecular formula C14H17F4NO and a molecular weight of 291.29 g/mol. Its IUPAC name is 1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-3-yl)methanamine.

Molecular Properties

Compound Name1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-3-yl)methanamine
PubChem CID107289018
Molecular FormulaC14H17F4NO
Molecular Weight291.29 g/mol
Exact Mass291.12
IUPAC Name1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-3-yl)methanamine
SMILESCNC(c1ccc(C(F)(F)F)c(F)c1)C1CCCOC1
InChIInChI=1S/C14H17F4NO/c1-19-13(10-3-2-6-20-8-10)9-4-5-11(12(15)7-9)14(16,17)18/h4-5,7,10,13,19H,2-3,6,8H2,1H3
InChIKeyAQFXZYJTAHLNBR-UHFFFAOYSA-N
XLogP3.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1,4-dioxan-2-yl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylmethanamine
CID 107291492
[[4-fluoro-3-(trifluoromethyl)phenyl]-(oxan-3-yl)methyl]hydrazine
CID 107139797
1-(4-tert-butylphenyl)-N-methyl-1-(oxan-3-yl)methanamine
CID 63012550
1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-3-yl)methanamine
CID 107136313
1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-4-yl)methanamine
CID 115855875
N-methyl-1-(oxan-3-yl)-1-(2,4,6-trifluorophenyl)methanamine
CID 63012396
N-[[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]ethanamine
CID 107289016
1-(4-fluorophenyl)-N-methyl-1-(oxolan-3-yl)methanamine
CID 61273212
N-methyl-1-(5-methylfuran-3-yl)-1-(oxan-3-yl)methanamine
CID 107139171
1-(1,4-dioxan-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylmethanamine
CID 107291816
1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-N-methyl-1-(oxan-3-yl)methanamine
CID 63015238
N-methyl-1-(oxan-3-yl)-1-pyridazin-4-ylmethanamine
CID 107138816

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-3-yl)methanamine?
The IUPAC name of 1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-3-yl)methanamine (CID 107289018) is 1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-3-yl)methanamine.
What is the SMILES notation for 1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-3-yl)methanamine?
The canonical SMILES for 1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-3-yl)methanamine is CNC(c1ccc(C(F)(F)F)c(F)c1)C1CCCOC1.
What is the InChIKey of 1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-3-yl)methanamine?
The InChIKey is AQFXZYJTAHLNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F4NO/c1-19-13(10-3-2-6-20-8-10)9-4-5-11(12(15)7-9)14(16,17)18/h4-5,7,10,13,19H,2-3,6,8H2,1H3.
What are the key properties of 1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-3-yl)methanamine?
1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-3-yl)methanamine has a molecular weight of 291.29 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-3-yl)methanamine is sourced from PubChem (CID 107289018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).