1-fluoro-4-methylbenzene;3-methylbutan-1-amine

C12H20FN — CID 178163375

IUPAC1-fluoro-4-methylbenzene;3-methylbutan-1-amine
SMILESCC(C)CCN.Cc1ccc(F)cc1
InChIInChI=1S/C7H7F.C5H13N/c1-6-2-4-7(8)5-3-6;1-5(2)3-4-6/h2-5H,1H3;5H,3-4,6H2,1-2H3
InChIKeyNTIUMURQSNJQMG-UHFFFAOYSA-N
MW197.30 g/mol
LogP3.13
Rot. Bonds2

About 1-fluoro-4-methylbenzene;3-methylbutan-1-amine

1-fluoro-4-methylbenzene;3-methylbutan-1-amine (PubChem CID 178163375) has the molecular formula C12H20FN and a molecular weight of 197.30 g/mol. Its IUPAC name is 1-fluoro-4-methylbenzene;3-methylbutan-1-amine.

Molecular Properties

Compound Name1-fluoro-4-methylbenzene;3-methylbutan-1-amine
PubChem CID178163375
Molecular FormulaC12H20FN
Molecular Weight197.30 g/mol
Exact Mass197.16
IUPAC Name1-fluoro-4-methylbenzene;3-methylbutan-1-amine
SMILESCC(C)CCN.Cc1ccc(F)cc1
InChIInChI=1S/C7H7F.C5H13N/c1-6-2-4-7(8)5-3-6;1-5(2)3-4-6/h2-5H,1H3;5H,3-4,6H2,1-2H3
InChIKeyNTIUMURQSNJQMG-UHFFFAOYSA-N
XLogP3.13
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.30
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-fluoro-4-methylbenzene;methane
CID 158431518
chromium;1-fluoro-4-methylbenzene
CID 139244082
5-(4-fluorophenyl)-5-(4-methylphenoxy)pentan-1-amine
CID 118530461
4-(4-fluorophenyl)-3-methylbutan-1-amine
CID 79003663
3-(4-fluoro-2-methylphenyl)sulfanylbutan-1-amine
CID 117032656
2-(4-fluorophenyl)-6-methylheptan-1-amine
CID 83169540
1-fluoro-4-methylbenzene;1-fluoro-4-[2-(4-methylphenyl)ethyl]benzene
CID 144561335
3-(4-fluorophenyl)pentan-1-amine
CID 15014572
(1R)-1-(4-fluorophenyl)propane-1,3-diamine;hydrochloride
CID 171199114
1-fluoro-4-[2-methyl-1-(4-methylphenyl)propyl]benzene
CID 21336384
1-(2-fluoro-4-methylphenyl)-4-methylpentan-1-amine
CID 112631075
N-[2-(4-fluorophenyl)ethyl]-N,2-dimethylbutane-1,4-diamine
CID 115202816

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-methylbenzene;3-methylbutan-1-amine?
The IUPAC name of 1-fluoro-4-methylbenzene;3-methylbutan-1-amine (CID 178163375) is 1-fluoro-4-methylbenzene;3-methylbutan-1-amine.
What is the SMILES notation for 1-fluoro-4-methylbenzene;3-methylbutan-1-amine?
The canonical SMILES for 1-fluoro-4-methylbenzene;3-methylbutan-1-amine is CC(C)CCN.Cc1ccc(F)cc1.
What is the InChIKey of 1-fluoro-4-methylbenzene;3-methylbutan-1-amine?
The InChIKey is NTIUMURQSNJQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F.C5H13N/c1-6-2-4-7(8)5-3-6;1-5(2)3-4-6/h2-5H,1H3;5H,3-4,6H2,1-2H3.
What are the key properties of 1-fluoro-4-methylbenzene;3-methylbutan-1-amine?
1-fluoro-4-methylbenzene;3-methylbutan-1-amine has a molecular weight of 197.30 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-methylbenzene;3-methylbutan-1-amine is sourced from PubChem (CID 178163375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).