N-[2-(4-bromo-2-fluorophenoxy)ethyl]-3,3-dimethylbutan-1-amine

C14H21BrFNO — CID 62599789

IUPACN-[2-(4-bromo-2-fluorophenoxy)ethyl]-3,3-dimethylbutan-1-amine
SMILESCC(C)(C)CCNCCOc1ccc(Br)cc1F
InChIInChI=1S/C14H21BrFNO/c1-14(2,3)6-7-17-8-9-18-13-5-4-11(15)10-12(13)16/h4-5,10,17H,6-9H2,1-3H3
InChIKeyHTQOORLTMSBYCU-UHFFFAOYSA-N
MW318.23 g/mol
LogP3.99
Rot. Bonds6

About N-[2-(4-bromo-2-fluorophenoxy)ethyl]-3,3-dimethylbutan-1-amine

N-[2-(4-bromo-2-fluorophenoxy)ethyl]-3,3-dimethylbutan-1-amine (PubChem CID 62599789) has the molecular formula C14H21BrFNO and a molecular weight of 318.23 g/mol. Its IUPAC name is N-[2-(4-bromo-2-fluorophenoxy)ethyl]-3,3-dimethylbutan-1-amine.

Molecular Properties

Compound NameN-[2-(4-bromo-2-fluorophenoxy)ethyl]-3,3-dimethylbutan-1-amine
PubChem CID62599789
Molecular FormulaC14H21BrFNO
Molecular Weight318.23 g/mol
Exact Mass317.08
IUPAC NameN-[2-(4-bromo-2-fluorophenoxy)ethyl]-3,3-dimethylbutan-1-amine
SMILESCC(C)(C)CCNCCOc1ccc(Br)cc1F
InChIInChI=1S/C14H21BrFNO/c1-14(2,3)6-7-17-8-9-18-13-5-4-11(15)10-12(13)16/h4-5,10,17H,6-9H2,1-3H3
InChIKeyHTQOORLTMSBYCU-UHFFFAOYSA-N
XLogP3.99
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 ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-bromo-2-fluorophenoxy)ethyl]-2-methoxyethanamine
CID 62598740
N-[2-(4-bromo-2-fluorophenoxy)ethyl]prop-2-yn-1-amine
CID 62598204
N-[2-(4-bromophenoxy)ethyl]-3,3-dimethylbutan-1-amine
CID 62572745
N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-3,3-dimethylbutan-1-amine
CID 79403943
4-bromo-2-(3,3-dimethylbutoxy)-1-fluorobenzene
CID 114672544
O-[2-(4-bromo-2-fluorophenoxy)ethyl]hydroxylamine
CID 83396466
4-bromo-2-(3,3-dimethylbutoxy)-1-methylbenzene
CID 107283981
2-(4-bromo-2-fluorophenoxy)-N,N-diethylethanamine
CID 58603321
6-(4-bromo-2-fluorophenoxy)-N'-hydroxy-2,2-dimethylhexanimidamide
CID 106711792
methyl 4-(4-bromo-2-fluorophenoxy)butanoate
CID 43378172
4-(2,4-difluorophenoxy)-2-methylbutan-2-ol
CID 79360243
4-chloro-1-(4,4-dimethylpentoxy)-2-fluorobenzene
CID 142457826

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-fluorophenoxy)ethyl]-3,3-dimethylbutan-1-amine?
The IUPAC name of N-[2-(4-bromo-2-fluorophenoxy)ethyl]-3,3-dimethylbutan-1-amine (CID 62599789) is N-[2-(4-bromo-2-fluorophenoxy)ethyl]-3,3-dimethylbutan-1-amine.
What is the SMILES notation for N-[2-(4-bromo-2-fluorophenoxy)ethyl]-3,3-dimethylbutan-1-amine?
The canonical SMILES for N-[2-(4-bromo-2-fluorophenoxy)ethyl]-3,3-dimethylbutan-1-amine is CC(C)(C)CCNCCOc1ccc(Br)cc1F.
What is the InChIKey of N-[2-(4-bromo-2-fluorophenoxy)ethyl]-3,3-dimethylbutan-1-amine?
The InChIKey is HTQOORLTMSBYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFNO/c1-14(2,3)6-7-17-8-9-18-13-5-4-11(15)10-12(13)16/h4-5,10,17H,6-9H2,1-3H3.
What are the key properties of N-[2-(4-bromo-2-fluorophenoxy)ethyl]-3,3-dimethylbutan-1-amine?
N-[2-(4-bromo-2-fluorophenoxy)ethyl]-3,3-dimethylbutan-1-amine has a molecular weight of 318.23 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-fluorophenoxy)ethyl]-3,3-dimethylbutan-1-amine is sourced from PubChem (CID 62599789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).