5,5,5-trifluoro-N-[(2-methoxyphenyl)methyl]pentan-1-amine

C13H18F3NO — CID 115491458

IUPAC5,5,5-trifluoro-N-[(2-methoxyphenyl)methyl]pentan-1-amine
SMILESCOc1ccccc1CNCCCCC(F)(F)F
InChIInChI=1S/C13H18F3NO/c1-18-12-7-3-2-6-11(12)10-17-9-5-4-8-13(14,15)16/h2-3,6-7,17H,4-5,8-10H2,1H3
InChIKeyRSBKJASBWXCVID-UHFFFAOYSA-N
MW261.29 g/mol
LogP3.52
Rot. Bonds7

About 5,5,5-trifluoro-N-[(2-methoxyphenyl)methyl]pentan-1-amine

5,5,5-trifluoro-N-[(2-methoxyphenyl)methyl]pentan-1-amine (PubChem CID 115491458) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is 5,5,5-trifluoro-N-[(2-methoxyphenyl)methyl]pentan-1-amine.

Molecular Properties

Compound Name5,5,5-trifluoro-N-[(2-methoxyphenyl)methyl]pentan-1-amine
PubChem CID115491458
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC Name5,5,5-trifluoro-N-[(2-methoxyphenyl)methyl]pentan-1-amine
SMILESCOc1ccccc1CNCCCCC(F)(F)F
InChIInChI=1S/C13H18F3NO/c1-18-12-7-3-2-6-11(12)10-17-9-5-4-8-13(14,15)16/h2-3,6-7,17H,4-5,8-10H2,1H3
InChIKeyRSBKJASBWXCVID-UHFFFAOYSA-N
XLogP3.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-6-[(5,5,5-trifluoropentylamino)methyl]phenol
CID 115491524
5,5,5-trifluoro-N-[(2-prop-2-enoxyphenyl)methyl]pentan-1-amine
CID 115491359
N-[(2-methoxyphenyl)methyl]hexan-1-amine
CID 4716798
N'-[(2-methoxyphenyl)methyl]-N-methylhexane-1,6-diamine
CID 14914753
2-[(5,5,5-trifluoropentylamino)methyl]phenol
CID 115491381
N'-[(2-methoxyphenyl)methyl]hexane-1,6-diamine
CID 542258
2-[(5,5,5-trifluoropentylamino)methyl]aniline
CID 113327123
N'-[(2-methoxyphenyl)methyl]-N-[[4-[4-[4-[[6-[(2-methoxyphenyl)methylamino]hexylamino]methyl]phenyl]phenyl]phenyl]methyl]hexane-1,6-diamine
CID 10930604
5,5,5-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]pentan-1-amine
CID 115518854
methyl 2-[2-[(4,4,4-trifluorobutylamino)methyl]phenyl]acetate
CID 115518116
N-[(2-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 113326356
1-methoxy-2-(3,3,3-trifluoropropyl)benzene
CID 162553251

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-N-[(2-methoxyphenyl)methyl]pentan-1-amine?
The IUPAC name of 5,5,5-trifluoro-N-[(2-methoxyphenyl)methyl]pentan-1-amine (CID 115491458) is 5,5,5-trifluoro-N-[(2-methoxyphenyl)methyl]pentan-1-amine.
What is the SMILES notation for 5,5,5-trifluoro-N-[(2-methoxyphenyl)methyl]pentan-1-amine?
The canonical SMILES for 5,5,5-trifluoro-N-[(2-methoxyphenyl)methyl]pentan-1-amine is COc1ccccc1CNCCCCC(F)(F)F.
What is the InChIKey of 5,5,5-trifluoro-N-[(2-methoxyphenyl)methyl]pentan-1-amine?
The InChIKey is RSBKJASBWXCVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-18-12-7-3-2-6-11(12)10-17-9-5-4-8-13(14,15)16/h2-3,6-7,17H,4-5,8-10H2,1H3.
What are the key properties of 5,5,5-trifluoro-N-[(2-methoxyphenyl)methyl]pentan-1-amine?
5,5,5-trifluoro-N-[(2-methoxyphenyl)methyl]pentan-1-amine has a molecular weight of 261.29 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-N-[(2-methoxyphenyl)methyl]pentan-1-amine is sourced from PubChem (CID 115491458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).