5-amino-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride

C12H16FN3O — CID 155792021

IUPAC5-amino-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride
SMILES[H]/N=C(\F)c1cc(N)ccc1NC1CCCCO1
InChIInChI=1S/C12H16FN3O/c13-12(15)9-7-8(14)4-5-10(9)16-11-3-1-2-6-17-11/h4-5,7,11,15-16H,1-3,6,14H2/b15-12-
InChIKeyHUCOARQKBMMSFI-QINSGFPZSA-N
MW237.28 g/mol
LogP2.50
Rot. Bonds3

About 5-amino-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride

5-amino-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride (PubChem CID 155792021) has the molecular formula C12H16FN3O and a molecular weight of 237.28 g/mol. Its IUPAC name is 5-amino-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride.

Molecular Properties

Compound Name5-amino-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride
PubChem CID155792021
Molecular FormulaC12H16FN3O
Molecular Weight237.28 g/mol
Exact Mass237.13
IUPAC Name5-amino-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride
SMILES[H]/N=C(\F)c1cc(N)ccc1NC1CCCCO1
InChIInChI=1S/C12H16FN3O/c13-12(15)9-7-8(14)4-5-10(9)16-11-3-1-2-6-17-11/h4-5,7,11,15-16H,1-3,6,14H2/b15-12-
InChIKeyHUCOARQKBMMSFI-QINSGFPZSA-N
XLogP2.50
TPSA71.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[5-iodo-2-(oxan-2-ylamino)phenyl]prop-2-enal
CID 118422611
2-(oxan-2-ylamino)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-[6-[(3R)-piperidin-3-yl]oxy-3-pyridinyl]but-1-enyl]benzenecarboximidoyl fluoride
CID 155430567
4-imino-3-methyl-4-[2-(oxan-2-ylamino)phenyl]but-2-enoic acid
CID 163561195
2-(oxan-2-ylamino)-5-[(Z)-4,4,4-trifluoro-2-[4-(methylcarbamoyl)phenyl]-1-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]but-1-enyl]benzenecarboximidoyl fluoride
CID 167036599
3-hydroxy-2-methoxy-6-(oxan-2-ylamino)benzenecarboximidoyl iodide
CID 167156062
N-(3,5-difluoro-2-methanimidoylphenyl)oxan-2-amine
CID 139376476
2-chloro-4-(oxan-2-ylamino)pyridine-3-carboximidoyl bromide
CID 177026996
ethane;1-N-methyl-1-N-(oxan-2-yl)-2-prop-1-en-2-ylbenzene-1,4-diamine
CID 165127677
N-[2-[3-(dimethylamino)propanimidoyl]-5-fluoro-4-methoxyphenyl]oxan-2-amine
CID 176657796
N-(3-bromo-2-methanimidoyl-4-methylphenyl)oxan-2-amine
CID 177026949
5-[(Z)-1-[6-[[1-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-methylamino]cyclopropyl]methyl-methylamino]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride
CID 167036640
N-(2-chlorophenyl)oxan-2-amine
CID 130014213

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride?
The IUPAC name of 5-amino-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride (CID 155792021) is 5-amino-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride.
What is the SMILES notation for 5-amino-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride?
The canonical SMILES for 5-amino-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride is [H]/N=C(\F)c1cc(N)ccc1NC1CCCCO1.
What is the InChIKey of 5-amino-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride?
The InChIKey is HUCOARQKBMMSFI-QINSGFPZSA-N. The full InChI is InChI=1S/C12H16FN3O/c13-12(15)9-7-8(14)4-5-10(9)16-11-3-1-2-6-17-11/h4-5,7,11,15-16H,1-3,6,14H2/b15-12-.
What are the key properties of 5-amino-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride?
5-amino-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride has a molecular weight of 237.28 g/mol, XLogP of 2.50, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride is sourced from PubChem (CID 155792021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).