4-(5-bromo-4-fluoro-2-methoxyphenyl)-2,2-dimethyl-N-propan-2-ylbutan-1-amine

C16H25BrFNO — CID 103396834

IUPAC4-(5-bromo-4-fluoro-2-methoxyphenyl)-2,2-dimethyl-N-propan-2-ylbutan-1-amine
SMILESCOc1cc(F)c(Br)cc1CCC(C)(C)CNC(C)C
InChIInChI=1S/C16H25BrFNO/c1-11(2)19-10-16(3,4)7-6-12-8-13(17)14(18)9-15(12)20-5/h8-9,11,19H,6-7,10H2,1-5H3
InChIKeyKZHUNJDZTGOCOL-UHFFFAOYSA-N
MW346.28 g/mol
LogP4.55
Rot. Bonds7

About 4-(5-bromo-4-fluoro-2-methoxyphenyl)-2,2-dimethyl-N-propan-2-ylbutan-1-amine

4-(5-bromo-4-fluoro-2-methoxyphenyl)-2,2-dimethyl-N-propan-2-ylbutan-1-amine (PubChem CID 103396834) has the molecular formula C16H25BrFNO and a molecular weight of 346.28 g/mol. Its IUPAC name is 4-(5-bromo-4-fluoro-2-methoxyphenyl)-2,2-dimethyl-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name4-(5-bromo-4-fluoro-2-methoxyphenyl)-2,2-dimethyl-N-propan-2-ylbutan-1-amine
PubChem CID103396834
Molecular FormulaC16H25BrFNO
Molecular Weight346.28 g/mol
Exact Mass345.11
IUPAC Name4-(5-bromo-4-fluoro-2-methoxyphenyl)-2,2-dimethyl-N-propan-2-ylbutan-1-amine
SMILESCOc1cc(F)c(Br)cc1CCC(C)(C)CNC(C)C
InChIInChI=1S/C16H25BrFNO/c1-11(2)19-10-16(3,4)7-6-12-8-13(17)14(18)9-15(12)20-5/h8-9,11,19H,6-7,10H2,1-5H3
InChIKeyKZHUNJDZTGOCOL-UHFFFAOYSA-N
XLogP4.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.28
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-fluoro-4-methoxyphenyl)-2,2-dimethyl-N-propan-2-ylbutan-1-amine
CID 65306008
5-(5-bromo-4-fluoro-2-methoxyphenyl)-N-ethyl-3,3-dimethylpentan-1-amine
CID 103396878
4-(2-methoxy-5-methylphenyl)-2,2-dimethyl-N-propan-2-ylbutan-1-amine
CID 65306595
4-(5-bromo-2-methoxy-4-methylphenyl)-2,2-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 65433588
4-(5-bromo-2-methoxy-4-methylphenyl)-N-tert-butyl-2,2-dimethylbutan-1-amine
CID 65433973
4-(4-fluoro-3,5-dimethylphenyl)-2,2-dimethyl-N-propan-2-ylbutan-1-amine
CID 65306223
4-(2-chloro-4,5-dimethylphenyl)-2,2-dimethyl-N-propan-2-ylbutan-1-amine
CID 115485086
4-(2-bromo-4-methoxyphenyl)-2,2-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 65306401
3-(4-bromo-2-fluorophenyl)-2,2-dimethyl-N-propan-2-ylpropan-1-amine
CID 62726356
3-(2-fluoro-4,5-dimethoxyphenyl)-3-methyl-N-propan-2-ylbutan-1-amine
CID 79830315
N-[4-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylbutyl]cyclopropanamine
CID 65308359
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methoxy-2,2-dimethylbutan-1-amine
CID 104628894

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-4-fluoro-2-methoxyphenyl)-2,2-dimethyl-N-propan-2-ylbutan-1-amine?
The IUPAC name of 4-(5-bromo-4-fluoro-2-methoxyphenyl)-2,2-dimethyl-N-propan-2-ylbutan-1-amine (CID 103396834) is 4-(5-bromo-4-fluoro-2-methoxyphenyl)-2,2-dimethyl-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for 4-(5-bromo-4-fluoro-2-methoxyphenyl)-2,2-dimethyl-N-propan-2-ylbutan-1-amine?
The canonical SMILES for 4-(5-bromo-4-fluoro-2-methoxyphenyl)-2,2-dimethyl-N-propan-2-ylbutan-1-amine is COc1cc(F)c(Br)cc1CCC(C)(C)CNC(C)C.
What is the InChIKey of 4-(5-bromo-4-fluoro-2-methoxyphenyl)-2,2-dimethyl-N-propan-2-ylbutan-1-amine?
The InChIKey is KZHUNJDZTGOCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrFNO/c1-11(2)19-10-16(3,4)7-6-12-8-13(17)14(18)9-15(12)20-5/h8-9,11,19H,6-7,10H2,1-5H3.
What are the key properties of 4-(5-bromo-4-fluoro-2-methoxyphenyl)-2,2-dimethyl-N-propan-2-ylbutan-1-amine?
4-(5-bromo-4-fluoro-2-methoxyphenyl)-2,2-dimethyl-N-propan-2-ylbutan-1-amine has a molecular weight of 346.28 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-4-fluoro-2-methoxyphenyl)-2,2-dimethyl-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 103396834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).