5-bromo-2-fluoro-N-[2-(2-methylpropoxy)ethyl]aniline

C12H17BrFNO — CID 106451652

IUPAC5-bromo-2-fluoro-N-[2-(2-methylpropoxy)ethyl]aniline
SMILESCC(C)COCCNc1cc(Br)ccc1F
InChIInChI=1S/C12H17BrFNO/c1-9(2)8-16-6-5-15-12-7-10(13)3-4-11(12)14/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyQQUSCQKYSCUWSM-UHFFFAOYSA-N
MW290.18 g/mol
LogP3.67
Rot. Bonds6

About 5-bromo-2-fluoro-N-[2-(2-methylpropoxy)ethyl]aniline

5-bromo-2-fluoro-N-[2-(2-methylpropoxy)ethyl]aniline (PubChem CID 106451652) has the molecular formula C12H17BrFNO and a molecular weight of 290.18 g/mol. Its IUPAC name is 5-bromo-2-fluoro-N-[2-(2-methylpropoxy)ethyl]aniline.

Molecular Properties

Compound Name5-bromo-2-fluoro-N-[2-(2-methylpropoxy)ethyl]aniline
PubChem CID106451652
Molecular FormulaC12H17BrFNO
Molecular Weight290.18 g/mol
Exact Mass289.05
IUPAC Name5-bromo-2-fluoro-N-[2-(2-methylpropoxy)ethyl]aniline
SMILESCC(C)COCCNc1cc(Br)ccc1F
InChIInChI=1S/C12H17BrFNO/c1-9(2)8-16-6-5-15-12-7-10(13)3-4-11(12)14/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyQQUSCQKYSCUWSM-UHFFFAOYSA-N
XLogP3.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 53.67
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

5-bromo-2-fluoro-N-(2-propan-2-yloxyethyl)aniline
CID 61485154
4-bromo-2-chloro-N-[2-(2-methylpropoxy)ethyl]aniline
CID 106451573
5-bromo-2-fluoro-N-[2-(3-methoxypropoxy)ethyl]aniline
CID 103178584
5-bromo-2-fluoro-N-(4-methylpentyl)aniline
CID 83157091
1-N,2-N-bis[2-(2-methylpropoxy)ethyl]benzene-1,2-diamine
CID 22457316
5-bromo-N-[2-(4-bromophenoxy)ethyl]-2-fluoroaniline
CID 63488371
2,5-dichloro-N-[2-(2-methylpropoxy)ethyl]aniline
CID 106451146
5-bromo-2-fluoro-N-(3-methylbut-3-enyl)aniline
CID 114472052
N-(5-bromo-2-fluorophenyl)-N',N'-dimethylethane-1,2-diamine
CID 43555732
(2R)-1-(5-bromo-2-fluoroanilino)propan-2-ol
CID 93345470
5-chloro-2-methoxy-N-[2-(2-methylpropoxy)ethyl]aniline
CID 106451352
N-[(4-bromo-2-fluorophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 43242879

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-N-[2-(2-methylpropoxy)ethyl]aniline?
The IUPAC name of 5-bromo-2-fluoro-N-[2-(2-methylpropoxy)ethyl]aniline (CID 106451652) is 5-bromo-2-fluoro-N-[2-(2-methylpropoxy)ethyl]aniline.
What is the SMILES notation for 5-bromo-2-fluoro-N-[2-(2-methylpropoxy)ethyl]aniline?
The canonical SMILES for 5-bromo-2-fluoro-N-[2-(2-methylpropoxy)ethyl]aniline is CC(C)COCCNc1cc(Br)ccc1F.
What is the InChIKey of 5-bromo-2-fluoro-N-[2-(2-methylpropoxy)ethyl]aniline?
The InChIKey is QQUSCQKYSCUWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNO/c1-9(2)8-16-6-5-15-12-7-10(13)3-4-11(12)14/h3-4,7,9,15H,5-6,8H2,1-2H3.
What are the key properties of 5-bromo-2-fluoro-N-[2-(2-methylpropoxy)ethyl]aniline?
5-bromo-2-fluoro-N-[2-(2-methylpropoxy)ethyl]aniline has a molecular weight of 290.18 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-N-[2-(2-methylpropoxy)ethyl]aniline is sourced from PubChem (CID 106451652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).