1-(3-chloro-2-fluorophenyl)cyclobutan-1-amine;1-(3-chloro-2-fluorophenyl)cyclobutane-1-carboxamide;hydrochloride

C21H23Cl3F2N2O — CID 158493819

IUPAC1-(3-chloro-2-fluorophenyl)cyclobutan-1-amine;1-(3-chloro-2-fluorophenyl)cyclobutane-1-carboxamide;hydrochloride
SMILESCl.NC(=O)C1(c2cccc(Cl)c2F)CCC1.NC1(c2cccc(Cl)c2F)CCC1
InChIInChI=1S/C11H11ClFNO.C10H11ClFN.ClH/c12-8-4-1-3-7(9(8)13)11(10(14)15)5-2-6-11;11-8-4-1-3-7(9(8)12)10(13)5-2-6-10;/h1,3-4H,2,5-6H2,(H2,14,15);1,3-4H,2,5-6,13H2;1H
InChIKeyQCLYWDPFZBWECK-UHFFFAOYSA-N
MW463.78 g/mol
LogP5.62
Rot. Bonds3

About 1-(3-chloro-2-fluorophenyl)cyclobutan-1-amine;1-(3-chloro-2-fluorophenyl)cyclobutane-1-carboxamide;hydrochloride

1-(3-chloro-2-fluorophenyl)cyclobutan-1-amine;1-(3-chloro-2-fluorophenyl)cyclobutane-1-carboxamide;hydrochloride (PubChem CID 158493819) has the molecular formula C21H23Cl3F2N2O and a molecular weight of 463.78 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)cyclobutan-1-amine;1-(3-chloro-2-fluorophenyl)cyclobutane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)cyclobutan-1-amine;1-(3-chloro-2-fluorophenyl)cyclobutane-1-carboxamide;hydrochloride
PubChem CID158493819
Molecular FormulaC21H23Cl3F2N2O
Molecular Weight463.78 g/mol
Exact Mass462.08
IUPAC Name1-(3-chloro-2-fluorophenyl)cyclobutan-1-amine;1-(3-chloro-2-fluorophenyl)cyclobutane-1-carboxamide;hydrochloride
SMILESCl.NC(=O)C1(c2cccc(Cl)c2F)CCC1.NC1(c2cccc(Cl)c2F)CCC1
InChIInChI=1S/C11H11ClFNO.C10H11ClFN.ClH/c12-8-4-1-3-7(9(8)13)11(10(14)15)5-2-6-11;11-8-4-1-3-7(9(8)12)10(13)5-2-6-10;/h1,3-4H,2,5-6H2,(H2,14,15);1,3-4H,2,5-6,13H2;1H
InChIKeyQCLYWDPFZBWECK-UHFFFAOYSA-N
XLogP5.62
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.78
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 89184004
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1-(3-chloro-2-fluorophenyl)-3-hydroxycyclobutane-1-carboxylic acid
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CID 62788667
1-[3-chloro-2-(1-fluoroethyl)phenyl]cyclobutan-1-amine
CID 117327875
1-(2,4,5-trifluorophenyl)cyclobutane-1-carboxamide
CID 129032674
1-(3-chloro-2-fluorophenyl)-3,3-diethylcyclobutane-1-carboxylic acid
CID 82802680
1-amino-5-chloro-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 83911210

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)cyclobutan-1-amine;1-(3-chloro-2-fluorophenyl)cyclobutane-1-carboxamide;hydrochloride?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)cyclobutan-1-amine;1-(3-chloro-2-fluorophenyl)cyclobutane-1-carboxamide;hydrochloride (CID 158493819) is 1-(3-chloro-2-fluorophenyl)cyclobutan-1-amine;1-(3-chloro-2-fluorophenyl)cyclobutane-1-carboxamide;hydrochloride.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)cyclobutan-1-amine;1-(3-chloro-2-fluorophenyl)cyclobutane-1-carboxamide;hydrochloride?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)cyclobutan-1-amine;1-(3-chloro-2-fluorophenyl)cyclobutane-1-carboxamide;hydrochloride is Cl.NC(=O)C1(c2cccc(Cl)c2F)CCC1.NC1(c2cccc(Cl)c2F)CCC1.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)cyclobutan-1-amine;1-(3-chloro-2-fluorophenyl)cyclobutane-1-carboxamide;hydrochloride?
The InChIKey is QCLYWDPFZBWECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFNO.C10H11ClFN.ClH/c12-8-4-1-3-7(9(8)13)11(10(14)15)5-2-6-11;11-8-4-1-3-7(9(8)12)10(13)5-2-6-10;/h1,3-4H,2,5-6H2,(H2,14,15);1,3-4H,2,5-6,13H2;1H.
What are the key properties of 1-(3-chloro-2-fluorophenyl)cyclobutan-1-amine;1-(3-chloro-2-fluorophenyl)cyclobutane-1-carboxamide;hydrochloride?
1-(3-chloro-2-fluorophenyl)cyclobutan-1-amine;1-(3-chloro-2-fluorophenyl)cyclobutane-1-carboxamide;hydrochloride has a molecular weight of 463.78 g/mol, XLogP of 5.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)cyclobutan-1-amine;1-(3-chloro-2-fluorophenyl)cyclobutane-1-carboxamide;hydrochloride is sourced from PubChem (CID 158493819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).