1-(3-bromo-4-fluorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-2-amine

C16H23BrFNO — CID 115818461

IUPAC1-(3-bromo-4-fluorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-2-amine
SMILESCCNC(CCC1CCCO1)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C16H23BrFNO/c1-2-19-13(6-7-14-4-3-9-20-14)10-12-5-8-16(18)15(17)11-12/h5,8,11,13-14,19H,2-4,6-7,9-10H2,1H3
InChIKeySKSUJKPGNCIOET-UHFFFAOYSA-N
MW344.27 g/mol
LogP4.07
Rot. Bonds7

About 1-(3-bromo-4-fluorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-2-amine

1-(3-bromo-4-fluorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-2-amine (PubChem CID 115818461) has the molecular formula C16H23BrFNO and a molecular weight of 344.27 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-2-amine.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-2-amine
PubChem CID115818461
Molecular FormulaC16H23BrFNO
Molecular Weight344.27 g/mol
Exact Mass343.09
IUPAC Name1-(3-bromo-4-fluorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-2-amine
SMILESCCNC(CCC1CCCO1)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C16H23BrFNO/c1-2-19-13(6-7-14-4-3-9-20-14)10-12-5-8-16(18)15(17)11-12/h5,8,11,13-14,19H,2-4,6-7,9-10H2,1H3
InChIKeySKSUJKPGNCIOET-UHFFFAOYSA-N
XLogP4.07
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chloro-2-fluorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-2-amine
CID 105055271
N-ethyl-1-(4-fluorophenyl)-5-(oxolan-2-yl)pentan-2-amine
CID 65167136
N-ethyl-1-(4-fluoro-2-methylphenyl)-4-(oxolan-2-yl)butan-2-amine
CID 105050994
1-(3-bromo-4-fluorophenyl)-N-ethyl-3-(oxolan-3-yl)propan-2-amine
CID 103987220
N-ethyl-1-(4-fluoro-2-methylphenyl)-4-(oxan-2-yl)butan-2-amine
CID 105050949
1-(2,6-dimethylphenyl)-N-ethyl-4-(oxolan-2-yl)butan-2-amine
CID 105024443
N-ethyl-1-(3-methylphenyl)-5-(oxolan-2-yl)pentan-2-amine
CID 65164597
1-(3-bromo-4-fluorophenyl)-3-cyclohexylsulfanyl-N-ethylpropan-2-amine
CID 65143955
1-(3-chloro-4-fluorophenyl)-4-cyclopentyl-N-ethylbutan-2-amine
CID 103043472
1-(3-bromo-5-fluorophenyl)-N-ethyl-3-(oxolan-2-yl)propan-2-amine
CID 79708965
N-ethyl-1-(2-methylphenyl)-4-(oxan-2-yl)butan-2-amine
CID 63950955
1-(3-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine
CID 65164492

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-2-amine?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-2-amine (CID 115818461) is 1-(3-bromo-4-fluorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-2-amine.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-2-amine?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-2-amine is CCNC(CCC1CCCO1)Cc1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-2-amine?
The InChIKey is SKSUJKPGNCIOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrFNO/c1-2-19-13(6-7-14-4-3-9-20-14)10-12-5-8-16(18)15(17)11-12/h5,8,11,13-14,19H,2-4,6-7,9-10H2,1H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-2-amine?
1-(3-bromo-4-fluorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-2-amine has a molecular weight of 344.27 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-2-amine is sourced from PubChem (CID 115818461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).