2-[4-fluoro-3-(trifluoromethyl)phenoxy]-3-methyl-N-propan-2-ylbutan-1-amine

C15H21F4NO — CID 102747422

IUPAC2-[4-fluoro-3-(trifluoromethyl)phenoxy]-3-methyl-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCC(Oc1ccc(F)c(C(F)(F)F)c1)C(C)C
InChIInChI=1S/C15H21F4NO/c1-9(2)14(8-20-10(3)4)21-11-5-6-13(16)12(7-11)15(17,18)19/h5-7,9-10,14,20H,8H2,1-4H3
InChIKeyOJIYOMWBVMFCMP-UHFFFAOYSA-N
MW307.33 g/mol
LogP4.25
Rot. Bonds6

About 2-[4-fluoro-3-(trifluoromethyl)phenoxy]-3-methyl-N-propan-2-ylbutan-1-amine

2-[4-fluoro-3-(trifluoromethyl)phenoxy]-3-methyl-N-propan-2-ylbutan-1-amine (PubChem CID 102747422) has the molecular formula C15H21F4NO and a molecular weight of 307.33 g/mol. Its IUPAC name is 2-[4-fluoro-3-(trifluoromethyl)phenoxy]-3-methyl-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name2-[4-fluoro-3-(trifluoromethyl)phenoxy]-3-methyl-N-propan-2-ylbutan-1-amine
PubChem CID102747422
Molecular FormulaC15H21F4NO
Molecular Weight307.33 g/mol
Exact Mass307.16
IUPAC Name2-[4-fluoro-3-(trifluoromethyl)phenoxy]-3-methyl-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCC(Oc1ccc(F)c(C(F)(F)F)c1)C(C)C
InChIInChI=1S/C15H21F4NO/c1-9(2)14(8-20-10(3)4)21-11-5-6-13(16)12(7-11)15(17,18)19/h5-7,9-10,14,20H,8H2,1-4H3
InChIKeyOJIYOMWBVMFCMP-UHFFFAOYSA-N
XLogP4.25
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-[4-fluoro-3-(trifluoromethyl)phenoxy]propyl]butan-2-amine
CID 102747539
3-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-propan-2-ylpropan-1-amine
CID 102747179
N-[2-[4-fluoro-3-(trifluoromethyl)phenoxy]propyl]cyclopropanamine
CID 102747392
2-(3-chlorophenoxy)-3-methyl-N-propan-2-ylbutan-1-amine
CID 62459363
N-tert-butyl-2-(3,4-difluorophenoxy)-3-methylbutan-1-amine
CID 62484837
4-(difluoromethoxy)-1-fluoro-2-(trifluoromethyl)benzene
CID 71669364
2-(2,4-difluorophenoxy)-3-methyl-N-propan-2-ylbutan-1-amine
CID 62449645
3-[4-fluoro-3-(trifluoromethyl)phenoxy]-N,2-dimethylpropan-1-amine
CID 102747245
2-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-propylpentan-1-amine
CID 102747436
2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanoyl chloride
CID 14391759
N-[2-[4-fluoro-3-(trifluoromethyl)phenoxy]ethyl]pentan-2-amine
CID 102747632
ethyl (2S)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanoate
CID 168869982

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-(trifluoromethyl)phenoxy]-3-methyl-N-propan-2-ylbutan-1-amine?
The IUPAC name of 2-[4-fluoro-3-(trifluoromethyl)phenoxy]-3-methyl-N-propan-2-ylbutan-1-amine (CID 102747422) is 2-[4-fluoro-3-(trifluoromethyl)phenoxy]-3-methyl-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for 2-[4-fluoro-3-(trifluoromethyl)phenoxy]-3-methyl-N-propan-2-ylbutan-1-amine?
The canonical SMILES for 2-[4-fluoro-3-(trifluoromethyl)phenoxy]-3-methyl-N-propan-2-ylbutan-1-amine is CC(C)NCC(Oc1ccc(F)c(C(F)(F)F)c1)C(C)C.
What is the InChIKey of 2-[4-fluoro-3-(trifluoromethyl)phenoxy]-3-methyl-N-propan-2-ylbutan-1-amine?
The InChIKey is OJIYOMWBVMFCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F4NO/c1-9(2)14(8-20-10(3)4)21-11-5-6-13(16)12(7-11)15(17,18)19/h5-7,9-10,14,20H,8H2,1-4H3.
What are the key properties of 2-[4-fluoro-3-(trifluoromethyl)phenoxy]-3-methyl-N-propan-2-ylbutan-1-amine?
2-[4-fluoro-3-(trifluoromethyl)phenoxy]-3-methyl-N-propan-2-ylbutan-1-amine has a molecular weight of 307.33 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-(trifluoromethyl)phenoxy]-3-methyl-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 102747422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).