1-(3-chloro-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine

C15H21ClFNO — CID 82805857

IUPAC1-(3-chloro-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine
SMILESCNC(CCC1CCCO1)Cc1cccc(Cl)c1F
InChIInChI=1S/C15H21ClFNO/c1-18-12(7-8-13-5-3-9-19-13)10-11-4-2-6-14(16)15(11)17/h2,4,6,12-13,18H,3,5,7-10H2,1H3
InChIKeyBSKPGXGRDUCPKF-UHFFFAOYSA-N
MW285.79 g/mol
LogP3.57
Rot. Bonds6

About 1-(3-chloro-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine

1-(3-chloro-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine (PubChem CID 82805857) has the molecular formula C15H21ClFNO and a molecular weight of 285.79 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine
PubChem CID82805857
Molecular FormulaC15H21ClFNO
Molecular Weight285.79 g/mol
Exact Mass285.13
IUPAC Name1-(3-chloro-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine
SMILESCNC(CCC1CCCO1)Cc1cccc(Cl)c1F
InChIInChI=1S/C15H21ClFNO/c1-18-12(7-8-13-5-3-9-19-13)10-11-4-2-6-14(16)15(11)17/h2,4,6,12-13,18H,3,5,7-10H2,1H3
InChIKeyBSKPGXGRDUCPKF-UHFFFAOYSA-N
XLogP3.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.79
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromo-3-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine
CID 105020405
1-(2,3-difluorophenyl)-N-methyl-5-(oxolan-2-yl)pentan-2-amine
CID 104993032
1-(2-chlorophenyl)-N-methyl-5-(oxolan-2-yl)pentan-2-amine
CID 65164845
1-(3-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine
CID 65164492
1-(2-bromo-5-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine
CID 115843578
1-(4-bromo-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine
CID 115844482
N-methyl-4-(oxolan-2-yl)-1-(4-propan-2-ylphenyl)butan-2-amine
CID 115844160
1-(3-chloro-2-fluorophenyl)-4-(oxolan-2-yl)butan-2-one
CID 82802705
1-(3-chloro-2-fluorophenyl)-N-methylheptan-2-amine
CID 82805674
1-(5-bromo-2-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine
CID 115816968
1-(3,5-difluorophenyl)-N-methyl-4-(oxan-2-yl)butan-2-amine
CID 105412438
1-(3-chloro-2-fluorophenyl)-N-methylundecan-2-amine
CID 82789169

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine (CID 82805857) is 1-(3-chloro-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine is CNC(CCC1CCCO1)Cc1cccc(Cl)c1F.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine?
The InChIKey is BSKPGXGRDUCPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFNO/c1-18-12(7-8-13-5-3-9-19-13)10-11-4-2-6-14(16)15(11)17/h2,4,6,12-13,18H,3,5,7-10H2,1H3.
What are the key properties of 1-(3-chloro-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine?
1-(3-chloro-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine has a molecular weight of 285.79 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine is sourced from PubChem (CID 82805857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).