CID 171637673

C10H13BFN — CID 171637673

IUPAC—
SMILES[B]c1ccc(CNCCC)cc1F
InChIInChI=1S/C10H13BFN/c1-2-5-13-7-8-3-4-9(11)10(12)6-8/h3-4,6,13H,2,5,7H2,1H3
InChIKeySJZCYAKOXIJTOM-UHFFFAOYSA-N
MW177.03 g/mol
LogP1.12
Rot. Bonds4

About CID 171637673

CID 171637673 (PubChem CID 171637673) has the molecular formula C10H13BFN and a molecular weight of 177.03 g/mol.

Molecular Properties

Compound NameCID 171637673
PubChem CID171637673
Molecular FormulaC10H13BFN
Molecular Weight177.03 g/mol
Exact Mass177.11
IUPAC Name—
SMILES[B]c1ccc(CNCCC)cc1F
InChIInChI=1S/C10H13BFN/c1-2-5-13-7-8-3-4-9(11)10(12)6-8/h3-4,6,13H,2,5,7H2,1H3
InChIKeySJZCYAKOXIJTOM-UHFFFAOYSA-N
XLogP1.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.03
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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N-[[4-[(3,4-difluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 82918137
N-[[3-fluoro-4-(4-fluoro-3-methylphenyl)phenyl]methyl]propan-1-amine
CID 81447730
N-[(3-fluoro-4-thiophen-3-ylphenyl)methyl]propan-1-amine
CID 81447253
2-[2-fluoro-N-methyl-4-(propylaminomethyl)anilino]ethanol
CID 54879383
N-[(3-fluoro-4-pentan-2-yloxyphenyl)methyl]propan-1-amine
CID 114013330
N-[[4-(3,5-dimethylphenoxy)-3-fluorophenyl]methyl]propan-1-amine
CID 43283078
N-[[4-fluoro-3-(1H-pyrrol-2-yl)phenyl]methyl]propan-1-amine
CID 103341605
N-[[4-(4-chlorophenoxy)-3-fluorophenyl]methyl]propan-1-amine
CID 43282990
N-[[3-fluoro-4-(3-methylphenyl)phenyl]methyl]propan-1-amine
CID 81447432
N-[[3-fluoro-4-(2-methoxyphenoxy)phenyl]methyl]propan-1-amine
CID 43283304

Frequently Asked Questions

What is the IUPAC name of CID 171637673?
The IUPAC name of CID 171637673 (CID 171637673) is not available.
What is the SMILES notation for CID 171637673?
The canonical SMILES for CID 171637673 is [B]c1ccc(CNCCC)cc1F.
What is the InChIKey of CID 171637673?
The InChIKey is SJZCYAKOXIJTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BFN/c1-2-5-13-7-8-3-4-9(11)10(12)6-8/h3-4,6,13H,2,5,7H2,1H3.
What are the key properties of CID 171637673?
CID 171637673 has a molecular weight of 177.03 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171637673 is sourced from PubChem (CID 171637673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).