N-butan-2-yl-N-methyl-3-(trifluoromethoxy)aniline

C12H16F3NO — CID 142120917

IUPACN-butan-2-yl-N-methyl-3-(trifluoromethoxy)aniline
SMILESCCC(C)N(C)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H16F3NO/c1-4-9(2)16(3)10-6-5-7-11(8-10)17-12(13,14)15/h5-9H,4H2,1-3H3
InChIKeySWWBJXCBWGMNDL-UHFFFAOYSA-N
MW247.26 g/mol
LogP3.82
Rot. Bonds4

About N-butan-2-yl-N-methyl-3-(trifluoromethoxy)aniline

N-butan-2-yl-N-methyl-3-(trifluoromethoxy)aniline (PubChem CID 142120917) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is N-butan-2-yl-N-methyl-3-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-butan-2-yl-N-methyl-3-(trifluoromethoxy)aniline
PubChem CID142120917
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC NameN-butan-2-yl-N-methyl-3-(trifluoromethoxy)aniline
SMILESCCC(C)N(C)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H16F3NO/c1-4-9(2)16(3)10-6-5-7-11(8-10)17-12(13,14)15/h5-9H,4H2,1-3H3
InChIKeySWWBJXCBWGMNDL-UHFFFAOYSA-N
XLogP3.82
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-pentan-3-yl-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 142120433
3-N-butan-2-yl-3-N-methylbenzene-1,3-diamine
CID 43272599
(1S)-2-methyl-1-[3-(trifluoromethoxy)phenyl]butan-1-amine
CID 171229811
4-[N-methyl-3-(trifluoromethoxy)anilino]butanoic acid
CID 119135300
N-methyl-N-pentan-3-yl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 107104622
1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine
CID 123341497
N-nonan-5-yl-N-[3-(trifluoromethoxy)phenyl]butanamide
CID 71106762
N-methyl-N-propan-2-yl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 107104598
3-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 114971379
N-ethyl-N-methyl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 107104604
N-ethyl-N',N'-dimethyl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 79093108
1-hexan-2-yl-3-(trifluoromethoxy)benzene
CID 123947966

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-methyl-3-(trifluoromethoxy)aniline?
The IUPAC name of N-butan-2-yl-N-methyl-3-(trifluoromethoxy)aniline (CID 142120917) is N-butan-2-yl-N-methyl-3-(trifluoromethoxy)aniline.
What is the SMILES notation for N-butan-2-yl-N-methyl-3-(trifluoromethoxy)aniline?
The canonical SMILES for N-butan-2-yl-N-methyl-3-(trifluoromethoxy)aniline is CCC(C)N(C)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-butan-2-yl-N-methyl-3-(trifluoromethoxy)aniline?
The InChIKey is SWWBJXCBWGMNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-4-9(2)16(3)10-6-5-7-11(8-10)17-12(13,14)15/h5-9H,4H2,1-3H3.
What are the key properties of N-butan-2-yl-N-methyl-3-(trifluoromethoxy)aniline?
N-butan-2-yl-N-methyl-3-(trifluoromethoxy)aniline has a molecular weight of 247.26 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-methyl-3-(trifluoromethoxy)aniline is sourced from PubChem (CID 142120917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).