4-fluoro-3-(2,4,5-trimethyl-1,3-dioxolan-2-yl)aniline

C12H16FNO2 — CID 14708881

IUPAC4-fluoro-3-(2,4,5-trimethyl-1,3-dioxolan-2-yl)aniline
SMILESCC1OC(C)(c2cc(N)ccc2F)OC1C
InChIInChI=1S/C12H16FNO2/c1-7-8(2)16-12(3,15-7)10-6-9(14)4-5-11(10)13/h4-8H,14H2,1-3H3
InChIKeyNLFUEXHPCRLIFO-UHFFFAOYSA-N
MW225.26 g/mol
LogP2.40
Rot. Bonds1

About 4-fluoro-3-(2,4,5-trimethyl-1,3-dioxolan-2-yl)aniline

4-fluoro-3-(2,4,5-trimethyl-1,3-dioxolan-2-yl)aniline (PubChem CID 14708881) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is 4-fluoro-3-(2,4,5-trimethyl-1,3-dioxolan-2-yl)aniline.

Molecular Properties

Compound Name4-fluoro-3-(2,4,5-trimethyl-1,3-dioxolan-2-yl)aniline
PubChem CID14708881
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Name4-fluoro-3-(2,4,5-trimethyl-1,3-dioxolan-2-yl)aniline
SMILESCC1OC(C)(c2cc(N)ccc2F)OC1C
InChIInChI=1S/C12H16FNO2/c1-7-8(2)16-12(3,15-7)10-6-9(14)4-5-11(10)13/h4-8H,14H2,1-3H3
InChIKeyNLFUEXHPCRLIFO-UHFFFAOYSA-N
XLogP2.40
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2R,5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-amine
CID 126634136
(1S,5R,6S)-5-(5-amino-2-fluorophenyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 90401251
(4S,5S,6S)-4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-thiazin-2-amine
CID 126488035
(4R)-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine;hydrochloride
CID 89419071
(1S,5S,6S,7S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 145015765
(5R,6R)-5-(5-amino-2-fluorophenyl)-5-methyl-6-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine
CID 122196031
(4R,5S)-5-(5-amino-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-3,4-dihydropyrrol-2-amine
CID 121433110
2-[(4R,6S)-2-amino-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4,6-dimethyl-1,3-thiazin-6-yl]propan-2-ol
CID 130435179
3-[(4R,5R,6S)-6-(1,1-difluoroethyl)-5-fluoro-2,4-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoroaniline
CID 126682360
ethane;4-fluoro-3-methylaniline
CID 142250330
(5R)-5-(5-amino-2-fluorophenyl)-5-methylmorpholine-3-thione;hydrochloride
CID 86667993
(2R,5R)-5-(5-amino-2-fluorophenyl)-5-methyl-2-phenyl-2,6-dihydro-1,4-oxazin-3-amine
CID 70307107

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(2,4,5-trimethyl-1,3-dioxolan-2-yl)aniline?
The IUPAC name of 4-fluoro-3-(2,4,5-trimethyl-1,3-dioxolan-2-yl)aniline (CID 14708881) is 4-fluoro-3-(2,4,5-trimethyl-1,3-dioxolan-2-yl)aniline.
What is the SMILES notation for 4-fluoro-3-(2,4,5-trimethyl-1,3-dioxolan-2-yl)aniline?
The canonical SMILES for 4-fluoro-3-(2,4,5-trimethyl-1,3-dioxolan-2-yl)aniline is CC1OC(C)(c2cc(N)ccc2F)OC1C.
What is the InChIKey of 4-fluoro-3-(2,4,5-trimethyl-1,3-dioxolan-2-yl)aniline?
The InChIKey is NLFUEXHPCRLIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-7-8(2)16-12(3,15-7)10-6-9(14)4-5-11(10)13/h4-8H,14H2,1-3H3.
What are the key properties of 4-fluoro-3-(2,4,5-trimethyl-1,3-dioxolan-2-yl)aniline?
4-fluoro-3-(2,4,5-trimethyl-1,3-dioxolan-2-yl)aniline has a molecular weight of 225.26 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(2,4,5-trimethyl-1,3-dioxolan-2-yl)aniline is sourced from PubChem (CID 14708881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).