CID 156801946

C12H12BFN2 — CID 156801946

IUPAC—
SMILES[B]c1ccc(NCC(=C)/C=C\C(=C)F)nc1
InChIInChI=1S/C12H12BFN2/c1-9(3-4-10(2)14)7-15-12-6-5-11(13)8-16-12/h3-6,8H,1-2,7H2,(H,15,16)/b4-3-
InChIKeyJFHQIEVHAJVLMY-ARJAWSKDSA-N
MW214.05 g/mol
LogP1.88
Rot. Bonds5

About CID 156801946

CID 156801946 (PubChem CID 156801946) has the molecular formula C12H12BFN2 and a molecular weight of 214.05 g/mol.

Molecular Properties

Compound NameCID 156801946
PubChem CID156801946
Molecular FormulaC12H12BFN2
Molecular Weight214.05 g/mol
Exact Mass214.11
IUPAC Name—
SMILES[B]c1ccc(NCC(=C)/C=C\C(=C)F)nc1
InChIInChI=1S/C12H12BFN2/c1-9(3-4-10(2)14)7-15-12-6-5-11(13)8-16-12/h3-6,8H,1-2,7H2,(H,15,16)/b4-3-
InChIKeyJFHQIEVHAJVLMY-ARJAWSKDSA-N
XLogP1.88
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.05
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromoprop-2-enyl)-5-(trifluoromethyl)pyridin-2-amine
CID 115594979
N-(2-bromoprop-2-enyl)-5-(difluoromethyl)pyridin-2-amine
CID 130559285
(E)-3-[6-[(2-methoxy-2-oxoethyl)amino]-3-pyridinyl]prop-2-enoate
CID 22139115
methyl 2-[(5-fluoro-2-pyridinyl)amino]acetate
CID 61312351
2-[(5-tert-butyl-2-pyridinyl)amino]-N,N-dimethylacetamide
CID 114011543
2-[(5-nitro-2-pyridinyl)amino]acetic acid
CID 3798682
methyl 3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoate
CID 60631959
6-(2-bromoprop-2-enylamino)-N,N-dimethylpyridine-3-sulfonamide
CID 113227585
N-but-3-enyl-5-tert-butylpyridin-2-amine
CID 107874874
1-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]cyclobutan-1-ol
CID 115669125
methyl 3-[6-(ethylamino)-3-pyridinyl]prop-2-enoate
CID 156788689
(E)-3-[6-(propylamino)-3-pyridinyl]prop-2-enoic acid
CID 126759173

Frequently Asked Questions

What is the IUPAC name of CID 156801946?
The IUPAC name of CID 156801946 (CID 156801946) is not available.
What is the SMILES notation for CID 156801946?
The canonical SMILES for CID 156801946 is [B]c1ccc(NCC(=C)/C=C\C(=C)F)nc1.
What is the InChIKey of CID 156801946?
The InChIKey is JFHQIEVHAJVLMY-ARJAWSKDSA-N. The full InChI is InChI=1S/C12H12BFN2/c1-9(3-4-10(2)14)7-15-12-6-5-11(13)8-16-12/h3-6,8H,1-2,7H2,(H,15,16)/b4-3-.
What are the key properties of CID 156801946?
CID 156801946 has a molecular weight of 214.05 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156801946 is sourced from PubChem (CID 156801946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).