2-fluoro-4-[2-methyl-5-(trifluoromethoxy)phenyl]butan-1-amine

C12H15F4NO — CID 89494916

IUPAC2-fluoro-4-[2-methyl-5-(trifluoromethoxy)phenyl]butan-1-amine
SMILESCc1ccc(OC(F)(F)F)cc1CCC(F)CN
InChIInChI=1S/C12H15F4NO/c1-8-2-5-11(18-12(14,15)16)6-9(8)3-4-10(13)7-17/h2,5-6,10H,3-4,7,17H2,1H3
InChIKeyKUZXGJSYVOZIJW-UHFFFAOYSA-N
MW265.25 g/mol
LogP3.12
Rot. Bonds5

About 2-fluoro-4-[2-methyl-5-(trifluoromethoxy)phenyl]butan-1-amine

2-fluoro-4-[2-methyl-5-(trifluoromethoxy)phenyl]butan-1-amine (PubChem CID 89494916) has the molecular formula C12H15F4NO and a molecular weight of 265.25 g/mol. Its IUPAC name is 2-fluoro-4-[2-methyl-5-(trifluoromethoxy)phenyl]butan-1-amine.

Molecular Properties

Compound Name2-fluoro-4-[2-methyl-5-(trifluoromethoxy)phenyl]butan-1-amine
PubChem CID89494916
Molecular FormulaC12H15F4NO
Molecular Weight265.25 g/mol
Exact Mass265.11
IUPAC Name2-fluoro-4-[2-methyl-5-(trifluoromethoxy)phenyl]butan-1-amine
SMILESCc1ccc(OC(F)(F)F)cc1CCC(F)CN
InChIInChI=1S/C12H15F4NO/c1-8-2-5-11(18-12(14,15)16)6-9(8)3-4-10(13)7-17/h2,5-6,10H,3-4,7,17H2,1H3
InChIKeyKUZXGJSYVOZIJW-UHFFFAOYSA-N
XLogP3.12
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.25
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[2-methyl-5-(trifluoromethoxy)phenyl]pentan-2-amine
CID 89494915
4-(difluoromethoxy)-2-ethyl-1-methylbenzene;2-ethyl-1-methyl-4-propan-2-yloxybenzene;2-ethyl-1-methyl-4-(trifluoromethoxy)benzene
CID 91000762
[2-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methanamine
CID 155804270
2-[2-fluoro-5-(trifluoromethoxy)phenyl]ethanamine
CID 83410120
[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]methanamine
CID 167715263
1-[2-tert-butyl-5-(trifluoromethoxy)phenyl]pentan-3-ol
CID 89492956
2-methyl-1-propyl-4-(trifluoromethoxy)benzene
CID 118269891
N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 167530793
ethyl 2-methyl-4-(trifluoromethoxy)benzoate
CID 134541854
ethyl 3-[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoate
CID 134632352
ethyl 2-ethyl-5-(trifluoromethoxy)benzoate
CID 170266184
2-(2-aminopropyl)-4-(trifluoromethoxy)phenol
CID 170890931

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-methyl-5-(trifluoromethoxy)phenyl]butan-1-amine?
The IUPAC name of 2-fluoro-4-[2-methyl-5-(trifluoromethoxy)phenyl]butan-1-amine (CID 89494916) is 2-fluoro-4-[2-methyl-5-(trifluoromethoxy)phenyl]butan-1-amine.
What is the SMILES notation for 2-fluoro-4-[2-methyl-5-(trifluoromethoxy)phenyl]butan-1-amine?
The canonical SMILES for 2-fluoro-4-[2-methyl-5-(trifluoromethoxy)phenyl]butan-1-amine is Cc1ccc(OC(F)(F)F)cc1CCC(F)CN.
What is the InChIKey of 2-fluoro-4-[2-methyl-5-(trifluoromethoxy)phenyl]butan-1-amine?
The InChIKey is KUZXGJSYVOZIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F4NO/c1-8-2-5-11(18-12(14,15)16)6-9(8)3-4-10(13)7-17/h2,5-6,10H,3-4,7,17H2,1H3.
What are the key properties of 2-fluoro-4-[2-methyl-5-(trifluoromethoxy)phenyl]butan-1-amine?
2-fluoro-4-[2-methyl-5-(trifluoromethoxy)phenyl]butan-1-amine has a molecular weight of 265.25 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-methyl-5-(trifluoromethoxy)phenyl]butan-1-amine is sourced from PubChem (CID 89494916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).