4-fluoro-N-propan-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-amine

C9H12FN — CID 169440641

IUPAC4-fluoro-N-propan-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-amine
SMILESCC(C)N[13c]1[13cH][13cH][13c](F)[13cH][13cH]1
InChIInChI=1S/C9H12FN/c1-7(2)11-9-5-3-8(10)4-6-9/h3-7,11H,1-2H3/i3+1,4+1,5+1,6+1,8+1,9+1
InChIKeyRMXBOQCXULAXBO-CICUYXHZSA-N
MW159.15 g/mol
LogP2.65
Rot. Bonds2

About 4-fluoro-N-propan-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-amine

4-fluoro-N-propan-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-amine (PubChem CID 169440641) has the molecular formula C9H12FN and a molecular weight of 159.15 g/mol. Its IUPAC name is 4-fluoro-N-propan-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-amine.

Molecular Properties

Compound Name4-fluoro-N-propan-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-amine
PubChem CID169440641
Molecular FormulaC9H12FN
Molecular Weight159.15 g/mol
Exact Mass159.12
IUPAC Name4-fluoro-N-propan-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-amine
SMILESCC(C)N[13c]1[13cH][13cH][13c](F)[13cH][13cH]1
InChIInChI=1S/C9H12FN/c1-7(2)11-9-5-3-8(10)4-6-9/h3-7,11H,1-2H3/i3+1,4+1,5+1,6+1,8+1,9+1
InChIKeyRMXBOQCXULAXBO-CICUYXHZSA-N
XLogP2.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.15
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 4-fluoro-N-propan-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-amine with MolForge

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Related Compounds

N-propan-2-yl-4-[1-[4-(propan-2-ylamino)phenyl]ethyl]aniline
CID 174838160
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N-[1-(4-fluorophenyl)ethyl]-4-methylaniline
CID 43179245
4-chloro-N-propan-2-ylaniline;hydrochloride
CID 18349750
N-[1-(4-fluorophenyl)ethyl]-4-iodoaniline
CID 43088233
N-(1-ethylsulfonylpropan-2-yl)-4-fluoroaniline
CID 115916758
N-[1-(2,4-difluorophenyl)ethyl]-4-fluoroaniline
CID 43194675
4-fluoro-N-[5-(propan-2-ylamino)-2-pyridinyl]benzamide
CID 113023565
4-(5-fluorofuran-2-yl)-N-propan-2-ylaniline
CID 165448049
methyl (2S)-2-(4-fluoroanilino)propanoate;hydrochloride
CID 70079411
6-methylsulfanyl-N-propan-2-ylpyridin-3-amine
CID 115929480
4-(aminomethyl)-N-propan-2-ylaniline
CID 62103624

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-propan-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-amine?
The IUPAC name of 4-fluoro-N-propan-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-amine (CID 169440641) is 4-fluoro-N-propan-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-amine.
What is the SMILES notation for 4-fluoro-N-propan-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-amine?
The canonical SMILES for 4-fluoro-N-propan-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-amine is CC(C)N[13c]1[13cH][13cH][13c](F)[13cH][13cH]1.
What is the InChIKey of 4-fluoro-N-propan-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-amine?
The InChIKey is RMXBOQCXULAXBO-CICUYXHZSA-N. The full InChI is InChI=1S/C9H12FN/c1-7(2)11-9-5-3-8(10)4-6-9/h3-7,11H,1-2H3/i3+1,4+1,5+1,6+1,8+1,9+1.
What are the key properties of 4-fluoro-N-propan-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-amine?
4-fluoro-N-propan-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-amine has a molecular weight of 159.15 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-propan-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-amine is sourced from PubChem (CID 169440641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).