3-fluoro-4-methyl-N-(6,6,6-trifluorohexan-2-yl)aniline

C13H17F4N — CID 116534048

IUPAC3-fluoro-4-methyl-N-(6,6,6-trifluorohexan-2-yl)aniline
SMILESCc1ccc(NC(C)CCCC(F)(F)F)cc1F
InChIInChI=1S/C13H17F4N/c1-9-5-6-11(8-12(9)14)18-10(2)4-3-7-13(15,16)17/h5-6,8,10,18H,3-4,7H2,1-2H3
InChIKeyKHKHNNCEGWOTRG-UHFFFAOYSA-N
MW263.28 g/mol
LogP4.67
Rot. Bonds5

About 3-fluoro-4-methyl-N-(6,6,6-trifluorohexan-2-yl)aniline

3-fluoro-4-methyl-N-(6,6,6-trifluorohexan-2-yl)aniline (PubChem CID 116534048) has the molecular formula C13H17F4N and a molecular weight of 263.28 g/mol. Its IUPAC name is 3-fluoro-4-methyl-N-(6,6,6-trifluorohexan-2-yl)aniline.

Molecular Properties

Compound Name3-fluoro-4-methyl-N-(6,6,6-trifluorohexan-2-yl)aniline
PubChem CID116534048
Molecular FormulaC13H17F4N
Molecular Weight263.28 g/mol
Exact Mass263.13
IUPAC Name3-fluoro-4-methyl-N-(6,6,6-trifluorohexan-2-yl)aniline
SMILESCc1ccc(NC(C)CCCC(F)(F)F)cc1F
InChIInChI=1S/C13H17F4N/c1-9-5-6-11(8-12(9)14)18-10(2)4-3-7-13(15,16)17/h5-6,8,10,18H,3-4,7H2,1-2H3
InChIKeyKHKHNNCEGWOTRG-UHFFFAOYSA-N
XLogP4.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-methylsulfanyl-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116533990
4-propan-2-yl-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534013
3-fluoro-4-methyl-N-(4-methylpentan-2-yl)aniline
CID 43098407
N-(6,6,6-trifluorohexan-2-yl)-2,3-dihydro-1H-inden-5-amine
CID 116534020
2-fluoro-6-methyl-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116535087
4-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534060
2-methyl-N-(6,6,6-trifluorohexan-2-yl)-5-(trifluoromethyl)aniline
CID 116534878
N-(6,6,6-trifluorohexan-2-yl)-1H-indol-5-amine
CID 116534107
4-bromo-3-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534966
3-ethoxy-4-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534427
4-bromo-2,6-difluoro-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534853
3-fluoro-4-methyl-N-(4-methyl-4-phenylpentan-2-yl)aniline
CID 43764409

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-N-(6,6,6-trifluorohexan-2-yl)aniline?
The IUPAC name of 3-fluoro-4-methyl-N-(6,6,6-trifluorohexan-2-yl)aniline (CID 116534048) is 3-fluoro-4-methyl-N-(6,6,6-trifluorohexan-2-yl)aniline.
What is the SMILES notation for 3-fluoro-4-methyl-N-(6,6,6-trifluorohexan-2-yl)aniline?
The canonical SMILES for 3-fluoro-4-methyl-N-(6,6,6-trifluorohexan-2-yl)aniline is Cc1ccc(NC(C)CCCC(F)(F)F)cc1F.
What is the InChIKey of 3-fluoro-4-methyl-N-(6,6,6-trifluorohexan-2-yl)aniline?
The InChIKey is KHKHNNCEGWOTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F4N/c1-9-5-6-11(8-12(9)14)18-10(2)4-3-7-13(15,16)17/h5-6,8,10,18H,3-4,7H2,1-2H3.
What are the key properties of 3-fluoro-4-methyl-N-(6,6,6-trifluorohexan-2-yl)aniline?
3-fluoro-4-methyl-N-(6,6,6-trifluorohexan-2-yl)aniline has a molecular weight of 263.28 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-N-(6,6,6-trifluorohexan-2-yl)aniline is sourced from PubChem (CID 116534048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).