N-(3,3-dimethylbutyl)-4-fluoro-2-methylaniline

C13H20FN — CID 60679968

IUPACN-(3,3-dimethylbutyl)-4-fluoro-2-methylaniline
SMILESCc1cc(F)ccc1NCCC(C)(C)C
InChIInChI=1S/C13H20FN/c1-10-9-11(14)5-6-12(10)15-8-7-13(2,3)4/h5-6,9,15H,7-8H2,1-4H3
InChIKeyXYYCUISBVUSBDY-UHFFFAOYSA-N
MW209.31 g/mol
LogP3.98
Rot. Bonds3

About N-(3,3-dimethylbutyl)-4-fluoro-2-methylaniline

N-(3,3-dimethylbutyl)-4-fluoro-2-methylaniline (PubChem CID 60679968) has the molecular formula C13H20FN and a molecular weight of 209.31 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-4-fluoro-2-methylaniline.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-4-fluoro-2-methylaniline
PubChem CID60679968
Molecular FormulaC13H20FN
Molecular Weight209.31 g/mol
Exact Mass209.16
IUPAC NameN-(3,3-dimethylbutyl)-4-fluoro-2-methylaniline
SMILESCc1cc(F)ccc1NCCC(C)(C)C
InChIInChI=1S/C13H20FN/c1-10-9-11(14)5-6-12(10)15-8-7-13(2,3)4/h5-6,9,15H,7-8H2,1-4H3
InChIKeyXYYCUISBVUSBDY-UHFFFAOYSA-N
XLogP3.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-(4-fluoro-2-methylanilino)-2,2-dimethylbutanenitrile
CID 65248851
2-chloro-N-(3,3-dimethylbutyl)-4-fluoroaniline
CID 63425145
4-fluoro-N-heptyl-2-methylaniline
CID 43129346
N-dodecyl-4-fluoro-2-methylaniline
CID 63489528
4-fluoro-N-hexyl-2-methylaniline
CID 28877875
4-(5-fluoro-2-methylanilino)-2-methylbutan-2-ol
CID 79359581
N-(3,3-dimethylbutyl)-2-methyl-4-propan-2-yloxyaniline
CID 63450883
N-(3,3-dimethylbutyl)-2-fluoro-5-methylaniline
CID 60679773
4-fluoro-2-methyl-N-prop-2-enylaniline
CID 62141811
N-(3,3-diethoxypropyl)-4-fluoro-2-methylaniline
CID 81095045
4-fluoro-2-methyl-N-(2-phenoxyethyl)aniline
CID 54939816
1-(4-fluoro-2-methylanilino)-2,3-dimethylbutan-2-ol
CID 114492688

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutyl)-4-fluoro-2-methylaniline?
The IUPAC name of N-(3,3-dimethylbutyl)-4-fluoro-2-methylaniline (CID 60679968) is N-(3,3-dimethylbutyl)-4-fluoro-2-methylaniline.
What is the SMILES notation for N-(3,3-dimethylbutyl)-4-fluoro-2-methylaniline?
The canonical SMILES for N-(3,3-dimethylbutyl)-4-fluoro-2-methylaniline is Cc1cc(F)ccc1NCCC(C)(C)C.
What is the InChIKey of N-(3,3-dimethylbutyl)-4-fluoro-2-methylaniline?
The InChIKey is XYYCUISBVUSBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN/c1-10-9-11(14)5-6-12(10)15-8-7-13(2,3)4/h5-6,9,15H,7-8H2,1-4H3.
What are the key properties of N-(3,3-dimethylbutyl)-4-fluoro-2-methylaniline?
N-(3,3-dimethylbutyl)-4-fluoro-2-methylaniline has a molecular weight of 209.31 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-4-fluoro-2-methylaniline is sourced from PubChem (CID 60679968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).