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

C14H17F4NO — CID 115855875

IUPAC1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-4-yl)methanamine
SMILESCNC(c1ccc(F)c(C(F)(F)F)c1)C1CCOCC1
InChIInChI=1S/C14H17F4NO/c1-19-13(9-4-6-20-7-5-9)10-2-3-12(15)11(8-10)14(16,17)18/h2-3,8-9,13,19H,4-7H2,1H3
InChIKeyRCSUDPRNJXSXNQ-UHFFFAOYSA-N
MW291.29 g/mol
LogP3.53
Rot. Bonds3

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

1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-4-yl)methanamine (PubChem CID 115855875) has the molecular formula C14H17F4NO and a molecular weight of 291.29 g/mol. Its IUPAC name is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-4-yl)methanamine.

Molecular Properties

Compound Name1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-4-yl)methanamine
PubChem CID115855875
Molecular FormulaC14H17F4NO
Molecular Weight291.29 g/mol
Exact Mass291.12
IUPAC Name1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-4-yl)methanamine
SMILESCNC(c1ccc(F)c(C(F)(F)F)c1)C1CCOCC1
InChIInChI=1S/C14H17F4NO/c1-19-13(9-4-6-20-7-5-9)10-2-3-12(15)11(8-10)14(16,17)18/h2-3,8-9,13,19H,4-7H2,1H3
InChIKeyRCSUDPRNJXSXNQ-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-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylmethanamine
CID 107291816
1-(3-ethylcyclopentyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylmethanamine
CID 107289041
1-(4-fluorophenyl)-N-methyl-1-(oxan-4-yl)methanamine
CID 62907400
N-[[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]ethanamine
CID 107289016
1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-3-yl)methanamine
CID 107289018
1-(3,4-dimethylphenyl)-N-methyl-1-(oxan-4-yl)methanamine
CID 55131203
1-cyclopropyl-1-(3,4-difluorophenyl)-N-methylmethanamine
CID 43484588
[cyclohexyl-[4-fluoro-3-(trifluoromethyl)phenyl]methyl]hydrazine
CID 105282065
[[4-fluoro-3-(trifluoromethyl)phenyl]-(oxan-3-yl)methyl]hydrazine
CID 107139797
1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methyl-1-(4-methylcyclohexyl)methanamine
CID 104988173
[(3,4-difluorophenyl)-(oxan-4-yl)methyl]hydrazine
CID 105197058
1-(3-fluoro-5-methylphenyl)-N-methyl-1-(oxan-4-yl)methanamine
CID 79703603

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-4-yl)methanamine?
The IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-4-yl)methanamine (CID 115855875) is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-4-yl)methanamine.
What is the SMILES notation for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-4-yl)methanamine?
The canonical SMILES for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-4-yl)methanamine is CNC(c1ccc(F)c(C(F)(F)F)c1)C1CCOCC1.
What is the InChIKey of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-4-yl)methanamine?
The InChIKey is RCSUDPRNJXSXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F4NO/c1-19-13(9-4-6-20-7-5-9)10-2-3-12(15)11(8-10)14(16,17)18/h2-3,8-9,13,19H,4-7H2,1H3.
What are the key properties of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-4-yl)methanamine?
1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-4-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-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-4-yl)methanamine is sourced from PubChem (CID 115855875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).