4,4,4-trifluoro-N-[[3-(methoxymethyl)phenyl]methyl]butan-2-amine

C13H18F3NO — CID 103777686

IUPAC4,4,4-trifluoro-N-[[3-(methoxymethyl)phenyl]methyl]butan-2-amine
SMILESCOCc1cccc(CNC(C)CC(F)(F)F)c1
InChIInChI=1S/C13H18F3NO/c1-10(7-13(14,15)16)17-8-11-4-3-5-12(6-11)9-18-2/h3-6,10,17H,7-9H2,1-2H3
InChIKeyZZYPVKXSRUWSDI-UHFFFAOYSA-N
MW261.29 g/mol
LogP3.26
Rot. Bonds6

About 4,4,4-trifluoro-N-[[3-(methoxymethyl)phenyl]methyl]butan-2-amine

4,4,4-trifluoro-N-[[3-(methoxymethyl)phenyl]methyl]butan-2-amine (PubChem CID 103777686) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[[3-(methoxymethyl)phenyl]methyl]butan-2-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[[3-(methoxymethyl)phenyl]methyl]butan-2-amine
PubChem CID103777686
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC Name4,4,4-trifluoro-N-[[3-(methoxymethyl)phenyl]methyl]butan-2-amine
SMILESCOCc1cccc(CNC(C)CC(F)(F)F)c1
InChIInChI=1S/C13H18F3NO/c1-10(7-13(14,15)16)17-8-11-4-3-5-12(6-11)9-18-2/h3-6,10,17H,7-9H2,1-2H3
InChIKeyZZYPVKXSRUWSDI-UHFFFAOYSA-N
XLogP3.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-methoxy-N-[[3-(methoxymethyl)phenyl]methyl]-4-methylpentan-2-amine
CID 54896409
N-[[3-(methoxymethyl)phenyl]methyl]butan-2-amine
CID 61003374
(2R)-2-[[3-(methoxymethyl)phenyl]methylamino]propan-1-ol
CID 114986461
4,4,4-trifluoro-N-[[3-(trifluoromethoxy)phenyl]methyl]butan-2-amine
CID 104854651
N-[[3-(methoxymethyl)phenyl]methyl]-1-(2-methoxyphenyl)propan-2-amine
CID 119165099
N-tert-butyl-2-[[3-(methoxymethyl)phenyl]methylamino]propanamide
CID 61003389
2-[[3-(methoxymethyl)phenyl]methylamino]-N-propan-2-ylpropanamide
CID 54896649
N-[(3-ethoxy-4-methoxyphenyl)methyl]-4,4,4-trifluorobutan-2-amine
CID 103783679
1-(2,5-difluorophenyl)-N-[[3-(methoxymethyl)phenyl]methyl]ethanamine
CID 61004386
1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]urea
CID 94819665
N-[(4-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-2-amine
CID 103779657
2-[[3-(methoxymethyl)phenyl]methylamino]-3-methylbutanamide
CID 113243144

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[[3-(methoxymethyl)phenyl]methyl]butan-2-amine?
The IUPAC name of 4,4,4-trifluoro-N-[[3-(methoxymethyl)phenyl]methyl]butan-2-amine (CID 103777686) is 4,4,4-trifluoro-N-[[3-(methoxymethyl)phenyl]methyl]butan-2-amine.
What is the SMILES notation for 4,4,4-trifluoro-N-[[3-(methoxymethyl)phenyl]methyl]butan-2-amine?
The canonical SMILES for 4,4,4-trifluoro-N-[[3-(methoxymethyl)phenyl]methyl]butan-2-amine is COCc1cccc(CNC(C)CC(F)(F)F)c1.
What is the InChIKey of 4,4,4-trifluoro-N-[[3-(methoxymethyl)phenyl]methyl]butan-2-amine?
The InChIKey is ZZYPVKXSRUWSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-10(7-13(14,15)16)17-8-11-4-3-5-12(6-11)9-18-2/h3-6,10,17H,7-9H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-N-[[3-(methoxymethyl)phenyl]methyl]butan-2-amine?
4,4,4-trifluoro-N-[[3-(methoxymethyl)phenyl]methyl]butan-2-amine has a molecular weight of 261.29 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[[3-(methoxymethyl)phenyl]methyl]butan-2-amine is sourced from PubChem (CID 103777686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).