N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]hexan-1-amine

C17H21ClFNO — CID 4724568

IUPACN-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]hexan-1-amine
SMILESCCCCCCNCc1ccc(-c2ccc(F)c(Cl)c2)o1
InChIInChI=1S/C17H21ClFNO/c1-2-3-4-5-10-20-12-14-7-9-17(21-14)13-6-8-16(19)15(18)11-13/h6-9,11,20H,2-5,10,12H2,1H3
InChIKeyQLDVUVKMKNEOQI-UHFFFAOYSA-N
MW309.81 g/mol
LogP5.41
Rot. Bonds8

About N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]hexan-1-amine

N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]hexan-1-amine (PubChem CID 4724568) has the molecular formula C17H21ClFNO and a molecular weight of 309.81 g/mol. Its IUPAC name is N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]hexan-1-amine.

Molecular Properties

Compound NameN-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]hexan-1-amine
PubChem CID4724568
Molecular FormulaC17H21ClFNO
Molecular Weight309.81 g/mol
Exact Mass309.13
IUPAC NameN-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]hexan-1-amine
SMILESCCCCCCNCc1ccc(-c2ccc(F)c(Cl)c2)o1
InChIInChI=1S/C17H21ClFNO/c1-2-3-4-5-10-20-12-14-7-9-17(21-14)13-6-8-16(19)15(18)11-13/h6-9,11,20H,2-5,10,12H2,1H3
InChIKeyQLDVUVKMKNEOQI-UHFFFAOYSA-N
XLogP5.41
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.81
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]heptan-1-amine;hydrochloride
CID 17057126
N'-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride
CID 17333119
N-[[5-(4-fluorophenyl)furan-2-yl]methyl]heptan-1-amine
CID 4723512
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]pentan-1-amine
CID 4724475
N-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]octan-1-amine;hydrochloride
CID 17332919
2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]acetonitrile
CID 4724597
N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-2-methylpropan-1-amine;hydrochloride
CID 17333094
N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine
CID 6498246
N-[[5-(4-bromophenyl)furan-2-yl]methyl]pentan-1-amine
CID 4723764
N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]hexan-1-amine
CID 17056314
(2R)-N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]butan-2-amine
CID 8637675
N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]hexan-1-amine
CID 17056191

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]hexan-1-amine?
The IUPAC name of N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]hexan-1-amine (CID 4724568) is N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]hexan-1-amine.
What is the SMILES notation for N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]hexan-1-amine?
The canonical SMILES for N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]hexan-1-amine is CCCCCCNCc1ccc(-c2ccc(F)c(Cl)c2)o1.
What is the InChIKey of N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]hexan-1-amine?
The InChIKey is QLDVUVKMKNEOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFNO/c1-2-3-4-5-10-20-12-14-7-9-17(21-14)13-6-8-16(19)15(18)11-13/h6-9,11,20H,2-5,10,12H2,1H3.
What are the key properties of N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]hexan-1-amine?
N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]hexan-1-amine has a molecular weight of 309.81 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]hexan-1-amine is sourced from PubChem (CID 4724568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).