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

C15H21ClFNO — CID 65164563

IUPAC1-(4-chloro-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine
SMILESCNC(CCCC1CCCO1)c1ccc(Cl)cc1F
InChIInChI=1S/C15H21ClFNO/c1-18-15(6-2-4-12-5-3-9-19-12)13-8-7-11(16)10-14(13)17/h7-8,10,12,15,18H,2-6,9H2,1H3
InChIKeyJKQVGUNHNKPZQD-UHFFFAOYSA-N
MW285.79 g/mol
LogP4.09
Rot. Bonds6

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

1-(4-chloro-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine (PubChem CID 65164563) has the molecular formula C15H21ClFNO and a molecular weight of 285.79 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine
PubChem CID65164563
Molecular FormulaC15H21ClFNO
Molecular Weight285.79 g/mol
Exact Mass285.13
IUPAC Name1-(4-chloro-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine
SMILESCNC(CCCC1CCCO1)c1ccc(Cl)cc1F
InChIInChI=1S/C15H21ClFNO/c1-18-15(6-2-4-12-5-3-9-19-12)13-8-7-11(16)10-14(13)17/h7-8,10,12,15,18H,2-6,9H2,1H3
InChIKeyJKQVGUNHNKPZQD-UHFFFAOYSA-N
XLogP4.09
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 ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chloro-2-fluorophenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 65164610
1-(4-chloro-2-fluorophenyl)-N-methyl-3-(oxan-2-yl)propan-1-amine
CID 105022709
1-(4-chloro-2-fluorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine
CID 65164611
1-(2-fluoro-4-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine
CID 81304740
1-(2-fluoro-3-methylphenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine
CID 104993224
1-(3-bromo-5-chlorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine
CID 107946066
1-(4-chloro-2-fluorophenyl)-3-(oxolan-2-yl)propan-1-ol
CID 65167483
1-(2-bromo-4-chlorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine
CID 107993679
1-(4-bromo-2,6-difluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine
CID 104993350
N-methyl-4-(oxolan-2-yl)-1-[2-(trifluoromethyl)phenyl]butan-1-amine
CID 104993115
1-(2,5-dichlorophenyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine
CID 104993435
1-(2-bromo-4-chlorophenyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine
CID 107993677

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine (CID 65164563) is 1-(4-chloro-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine is CNC(CCCC1CCCO1)c1ccc(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine?
The InChIKey is JKQVGUNHNKPZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFNO/c1-18-15(6-2-4-12-5-3-9-19-12)13-8-7-11(16)10-14(13)17/h7-8,10,12,15,18H,2-6,9H2,1H3.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine?
1-(4-chloro-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine has a molecular weight of 285.79 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine is sourced from PubChem (CID 65164563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).