N-(2,6-dimethylheptan-4-yl)-2-fluoro-4-methylaniline

C16H26FN — CID 28890755

IUPACN-(2,6-dimethylheptan-4-yl)-2-fluoro-4-methylaniline
SMILESCc1ccc(NC(CC(C)C)CC(C)C)c(F)c1
InChIInChI=1S/C16H26FN/c1-11(2)8-14(9-12(3)4)18-16-7-6-13(5)10-15(16)17/h6-7,10-12,14,18H,8-9H2,1-5H3
InChIKeyWKQWWAPHGHOWLH-UHFFFAOYSA-N
MW251.39 g/mol
LogP5.01
Rot. Bonds6

About N-(2,6-dimethylheptan-4-yl)-2-fluoro-4-methylaniline

N-(2,6-dimethylheptan-4-yl)-2-fluoro-4-methylaniline (PubChem CID 28890755) has the molecular formula C16H26FN and a molecular weight of 251.39 g/mol. Its IUPAC name is N-(2,6-dimethylheptan-4-yl)-2-fluoro-4-methylaniline.

Molecular Properties

Compound NameN-(2,6-dimethylheptan-4-yl)-2-fluoro-4-methylaniline
PubChem CID28890755
Molecular FormulaC16H26FN
Molecular Weight251.39 g/mol
Exact Mass251.20
IUPAC NameN-(2,6-dimethylheptan-4-yl)-2-fluoro-4-methylaniline
SMILESCc1ccc(NC(CC(C)C)CC(C)C)c(F)c1
InChIInChI=1S/C16H26FN/c1-11(2)8-14(9-12(3)4)18-16-7-6-13(5)10-15(16)17/h6-7,10-12,14,18H,8-9H2,1-5H3
InChIKeyWKQWWAPHGHOWLH-UHFFFAOYSA-N
XLogP5.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500251.39
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-(2,6-dimethylheptan-4-yl)-2-methoxy-4-methylaniline
CID 63451142
2-fluoro-4-methyl-N-(3-methylbutyl)aniline
CID 28877553
N-[1-(2,5-dimethylphenyl)ethyl]-2-fluoro-4-methylaniline
CID 43114183
2-fluoro-N-heptan-3-yl-4-methylaniline
CID 63944900
2-fluoro-4-methyl-N-[1-(4-methylphenyl)ethyl]aniline
CID 43114236
N-(2,6-dimethylheptan-4-yl)-3-fluoro-2-methylaniline
CID 63453830
4-chloro-N-(2,6-dimethylheptan-4-yl)-2-methylaniline
CID 28553794
2-fluoro-4-methyl-N-(1-phenylethyl)aniline
CID 43088352
3-(2-fluoro-4-methylanilino)-2-methylbutan-2-ol
CID 65332580
2-fluoro-4-methyl-N-octan-2-ylaniline
CID 43130115
N-(2,6-dimethylheptan-4-yl)-2-fluoro-5-(trifluoromethyl)aniline
CID 63462426
2-[1-(2-fluoro-4-methylanilino)ethyl]-5-methylphenol
CID 43114127

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylheptan-4-yl)-2-fluoro-4-methylaniline?
The IUPAC name of N-(2,6-dimethylheptan-4-yl)-2-fluoro-4-methylaniline (CID 28890755) is N-(2,6-dimethylheptan-4-yl)-2-fluoro-4-methylaniline.
What is the SMILES notation for N-(2,6-dimethylheptan-4-yl)-2-fluoro-4-methylaniline?
The canonical SMILES for N-(2,6-dimethylheptan-4-yl)-2-fluoro-4-methylaniline is Cc1ccc(NC(CC(C)C)CC(C)C)c(F)c1.
What is the InChIKey of N-(2,6-dimethylheptan-4-yl)-2-fluoro-4-methylaniline?
The InChIKey is WKQWWAPHGHOWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN/c1-11(2)8-14(9-12(3)4)18-16-7-6-13(5)10-15(16)17/h6-7,10-12,14,18H,8-9H2,1-5H3.
What are the key properties of N-(2,6-dimethylheptan-4-yl)-2-fluoro-4-methylaniline?
N-(2,6-dimethylheptan-4-yl)-2-fluoro-4-methylaniline has a molecular weight of 251.39 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylheptan-4-yl)-2-fluoro-4-methylaniline is sourced from PubChem (CID 28890755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).