1-(3-bromo-5-fluorophenyl)-N-ethyl-3-methoxy-3-methylbutan-2-amine

C14H21BrFNO — CID 79708988

IUPAC1-(3-bromo-5-fluorophenyl)-N-ethyl-3-methoxy-3-methylbutan-2-amine
SMILESCCNC(Cc1cc(F)cc(Br)c1)C(C)(C)OC
InChIInChI=1S/C14H21BrFNO/c1-5-17-13(14(2,3)18-4)8-10-6-11(15)9-12(16)7-10/h6-7,9,13,17H,5,8H2,1-4H3
InChIKeyWRQVMKRAYXCNQG-UHFFFAOYSA-N
MW318.23 g/mol
LogP3.53
Rot. Bonds6

About 1-(3-bromo-5-fluorophenyl)-N-ethyl-3-methoxy-3-methylbutan-2-amine

1-(3-bromo-5-fluorophenyl)-N-ethyl-3-methoxy-3-methylbutan-2-amine (PubChem CID 79708988) has the molecular formula C14H21BrFNO and a molecular weight of 318.23 g/mol. Its IUPAC name is 1-(3-bromo-5-fluorophenyl)-N-ethyl-3-methoxy-3-methylbutan-2-amine.

Molecular Properties

Compound Name1-(3-bromo-5-fluorophenyl)-N-ethyl-3-methoxy-3-methylbutan-2-amine
PubChem CID79708988
Molecular FormulaC14H21BrFNO
Molecular Weight318.23 g/mol
Exact Mass317.08
IUPAC Name1-(3-bromo-5-fluorophenyl)-N-ethyl-3-methoxy-3-methylbutan-2-amine
SMILESCCNC(Cc1cc(F)cc(Br)c1)C(C)(C)OC
InChIInChI=1S/C14H21BrFNO/c1-5-17-13(14(2,3)18-4)8-10-6-11(15)9-12(16)7-10/h6-7,9,13,17H,5,8H2,1-4H3
InChIKeyWRQVMKRAYXCNQG-UHFFFAOYSA-N
XLogP3.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[1-(3-bromo-5-fluorophenyl)-3-methoxy-3-methylpentan-2-yl]hydrazine
CID 105274397
1-(3-bromo-5-fluorophenyl)-3-tert-butylsulfanyl-N-ethylpropan-2-amine
CID 79709297
[1-(3-bromo-5-fluorophenyl)-3,3-dimethylpentan-2-yl]hydrazine
CID 105324889
1-(3-bromo-5-fluorophenyl)-4-methoxy-4-methyl-N-propylpentan-2-amine
CID 103028595
1-(3-bromo-5-fluorophenyl)-4-methoxy-N,4-dimethylpentan-2-amine
CID 103028593
1-(3-bromo-5-fluorophenyl)-3-N,3-N-diethyl-2-N,3-dimethylbutane-2,3-diamine
CID 79709303
1-(3-bromo-5-fluorophenyl)-N-ethyl-3-propoxypropan-2-amine
CID 79709539
1-(3,5-difluorophenyl)-2-N,3-diethyl-3-N,3-N-dimethylpentane-2,3-diamine
CID 105406535
1-(3-bromo-5-fluorophenyl)-N-ethyl-3-propan-2-ylsulfanylpropan-2-amine
CID 79709055
1-(3-bromo-5-fluorophenyl)-N-ethyl-3-(3-fluorophenyl)propan-2-amine
CID 79699790
1-(4-fluorophenyl)-3-methoxy-3-methyl-N-propylbutan-2-amine
CID 79198282
N-[(3-bromo-5-fluorophenyl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 104760534

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-fluorophenyl)-N-ethyl-3-methoxy-3-methylbutan-2-amine?
The IUPAC name of 1-(3-bromo-5-fluorophenyl)-N-ethyl-3-methoxy-3-methylbutan-2-amine (CID 79708988) is 1-(3-bromo-5-fluorophenyl)-N-ethyl-3-methoxy-3-methylbutan-2-amine.
What is the SMILES notation for 1-(3-bromo-5-fluorophenyl)-N-ethyl-3-methoxy-3-methylbutan-2-amine?
The canonical SMILES for 1-(3-bromo-5-fluorophenyl)-N-ethyl-3-methoxy-3-methylbutan-2-amine is CCNC(Cc1cc(F)cc(Br)c1)C(C)(C)OC.
What is the InChIKey of 1-(3-bromo-5-fluorophenyl)-N-ethyl-3-methoxy-3-methylbutan-2-amine?
The InChIKey is WRQVMKRAYXCNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFNO/c1-5-17-13(14(2,3)18-4)8-10-6-11(15)9-12(16)7-10/h6-7,9,13,17H,5,8H2,1-4H3.
What are the key properties of 1-(3-bromo-5-fluorophenyl)-N-ethyl-3-methoxy-3-methylbutan-2-amine?
1-(3-bromo-5-fluorophenyl)-N-ethyl-3-methoxy-3-methylbutan-2-amine has a molecular weight of 318.23 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-fluorophenyl)-N-ethyl-3-methoxy-3-methylbutan-2-amine is sourced from PubChem (CID 79708988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).