1-[2-(difluoromethoxy)phenyl]-4,4,4-trifluoro-N-methylbutan-1-amine

C12H14F5NO — CID 104992818

IUPAC1-[2-(difluoromethoxy)phenyl]-4,4,4-trifluoro-N-methylbutan-1-amine
SMILESCNC(CCC(F)(F)F)c1ccccc1OC(F)F
InChIInChI=1S/C12H14F5NO/c1-18-9(6-7-12(15,16)17)8-4-2-3-5-10(8)19-11(13)14/h2-5,9,11,18H,6-7H2,1H3
InChIKeyFTPYNSUQPRANMQ-UHFFFAOYSA-N
MW283.24 g/mol
LogP3.89
Rot. Bonds6

About 1-[2-(difluoromethoxy)phenyl]-4,4,4-trifluoro-N-methylbutan-1-amine

1-[2-(difluoromethoxy)phenyl]-4,4,4-trifluoro-N-methylbutan-1-amine (PubChem CID 104992818) has the molecular formula C12H14F5NO and a molecular weight of 283.24 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)phenyl]-4,4,4-trifluoro-N-methylbutan-1-amine.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)phenyl]-4,4,4-trifluoro-N-methylbutan-1-amine
PubChem CID104992818
Molecular FormulaC12H14F5NO
Molecular Weight283.24 g/mol
Exact Mass283.10
IUPAC Name1-[2-(difluoromethoxy)phenyl]-4,4,4-trifluoro-N-methylbutan-1-amine
SMILESCNC(CCC(F)(F)F)c1ccccc1OC(F)F
InChIInChI=1S/C12H14F5NO/c1-18-9(6-7-12(15,16)17)8-4-2-3-5-10(8)19-11(13)14/h2-5,9,11,18H,6-7H2,1H3
InChIKeyFTPYNSUQPRANMQ-UHFFFAOYSA-N
XLogP3.89
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(difluoromethoxy)phenyl]-N,4-dimethylpentan-1-amine
CID 115834429
3-[2-(difluoromethoxy)phenyl]-3-(methylamino)propanamide
CID 65236190
1-[2-(difluoromethoxy)phenyl]-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 104993696
N-ethyl-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-1-amine
CID 64567616
N-methyl-3-methylsulfanyl-1-[2-(trifluoromethoxy)phenyl]propan-1-amine
CID 105141589
2-(4-bromothiophen-2-yl)-1-[2-(difluoromethoxy)phenyl]-N-methylethanamine
CID 115847852
1-[2-(difluoromethoxy)phenyl]-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine
CID 115821686
1-[2-(difluoromethoxy)phenyl]-N-ethylethane-1,2-diamine
CID 62066384
1-[2-(difluoromethoxy)phenyl]-N-ethylhexan-1-amine
CID 115837696
1-[2-(difluoromethoxy)phenyl]-4-methoxy-N,2-dimethylbutan-1-amine
CID 105044561
1-[2-(difluoromethoxy)phenyl]hexylhydrazine
CID 105294561
1-[(1S)-1-[2-(difluoromethoxy)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171166984

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)phenyl]-4,4,4-trifluoro-N-methylbutan-1-amine?
The IUPAC name of 1-[2-(difluoromethoxy)phenyl]-4,4,4-trifluoro-N-methylbutan-1-amine (CID 104992818) is 1-[2-(difluoromethoxy)phenyl]-4,4,4-trifluoro-N-methylbutan-1-amine.
What is the SMILES notation for 1-[2-(difluoromethoxy)phenyl]-4,4,4-trifluoro-N-methylbutan-1-amine?
The canonical SMILES for 1-[2-(difluoromethoxy)phenyl]-4,4,4-trifluoro-N-methylbutan-1-amine is CNC(CCC(F)(F)F)c1ccccc1OC(F)F.
What is the InChIKey of 1-[2-(difluoromethoxy)phenyl]-4,4,4-trifluoro-N-methylbutan-1-amine?
The InChIKey is FTPYNSUQPRANMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F5NO/c1-18-9(6-7-12(15,16)17)8-4-2-3-5-10(8)19-11(13)14/h2-5,9,11,18H,6-7H2,1H3.
What are the key properties of 1-[2-(difluoromethoxy)phenyl]-4,4,4-trifluoro-N-methylbutan-1-amine?
1-[2-(difluoromethoxy)phenyl]-4,4,4-trifluoro-N-methylbutan-1-amine has a molecular weight of 283.24 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)phenyl]-4,4,4-trifluoro-N-methylbutan-1-amine is sourced from PubChem (CID 104992818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).