4-[(5S)-8,8-difluoro-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]aniline

C14H19F2N3 — CID 138515875

IUPAC4-[(5S)-8,8-difluoro-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]aniline
SMILESCN1CC2CN(c3ccc(N)cc3)C[C@@H]1CC2(F)F
InChIInChI=1S/C14H19F2N3/c1-18-7-10-8-19(9-13(18)6-14(10,15)16)12-4-2-11(17)3-5-12/h2-5,10,13H,6-9,17H2,1H3/t10?,13-/m0/s1
InChIKeyLUSAGYYABJLLAG-HQVZTVAUSA-N
MW267.32 g/mol
LogP2.04
Rot. Bonds1

About 4-[(5S)-8,8-difluoro-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]aniline

4-[(5S)-8,8-difluoro-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]aniline (PubChem CID 138515875) has the molecular formula C14H19F2N3 and a molecular weight of 267.32 g/mol. Its IUPAC name is 4-[(5S)-8,8-difluoro-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]aniline.

Molecular Properties

Compound Name4-[(5S)-8,8-difluoro-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]aniline
PubChem CID138515875
Molecular FormulaC14H19F2N3
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name4-[(5S)-8,8-difluoro-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]aniline
SMILESCN1CC2CN(c3ccc(N)cc3)C[C@@H]1CC2(F)F
InChIInChI=1S/C14H19F2N3/c1-18-7-10-8-19(9-13(18)6-14(10,15)16)12-4-2-11(17)3-5-12/h2-5,10,13H,6-9,17H2,1H3/t10?,13-/m0/s1
InChIKeyLUSAGYYABJLLAG-HQVZTVAUSA-N
XLogP2.04
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)aniline
CID 155146967
4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)aniline
CID 164520230
4-[(3aR,6aR)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]aniline
CID 129499543
4-[(3aS,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]aniline
CID 129499540
4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)aniline
CID 84771248
1-(4-aminophenyl)azepane-3,4,5,6-tetrol
CID 23103824
4-[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]aniline
CID 129414434
4-(4-fluoro-4-methylpiperidin-1-yl)aniline
CID 115025957
4-[7-(2-methoxyethyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]aniline
CID 170049377
4-(4-fluoro-4-methylazepan-1-yl)aniline
CID 115033479
4-(3-methylpiperazin-1-yl)aniline
CID 23287543
4-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]aniline;methanethiol
CID 169149047

Frequently Asked Questions

What is the IUPAC name of 4-[(5S)-8,8-difluoro-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]aniline?
The IUPAC name of 4-[(5S)-8,8-difluoro-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]aniline (CID 138515875) is 4-[(5S)-8,8-difluoro-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]aniline.
What is the SMILES notation for 4-[(5S)-8,8-difluoro-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]aniline?
The canonical SMILES for 4-[(5S)-8,8-difluoro-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]aniline is CN1CC2CN(c3ccc(N)cc3)C[C@@H]1CC2(F)F.
What is the InChIKey of 4-[(5S)-8,8-difluoro-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]aniline?
The InChIKey is LUSAGYYABJLLAG-HQVZTVAUSA-N. The full InChI is InChI=1S/C14H19F2N3/c1-18-7-10-8-19(9-13(18)6-14(10,15)16)12-4-2-11(17)3-5-12/h2-5,10,13H,6-9,17H2,1H3/t10?,13-/m0/s1.
What are the key properties of 4-[(5S)-8,8-difluoro-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]aniline?
4-[(5S)-8,8-difluoro-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]aniline has a molecular weight of 267.32 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S)-8,8-difluoro-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]aniline is sourced from PubChem (CID 138515875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).