N-(3-bromo-2-methylpropyl)-N-ethyl-4-fluoroaniline

C12H17BrFN — CID 64996414

IUPACN-(3-bromo-2-methylpropyl)-N-ethyl-4-fluoroaniline
SMILESCCN(CC(C)CBr)c1ccc(F)cc1
InChIInChI=1S/C12H17BrFN/c1-3-15(9-10(2)8-13)12-6-4-11(14)5-7-12/h4-7,10H,3,8-9H2,1-2H3
InChIKeyRKCPAIASMBLPNO-UHFFFAOYSA-N
MW274.18 g/mol
LogP3.68
Rot. Bonds5

About N-(3-bromo-2-methylpropyl)-N-ethyl-4-fluoroaniline

N-(3-bromo-2-methylpropyl)-N-ethyl-4-fluoroaniline (PubChem CID 64996414) has the molecular formula C12H17BrFN and a molecular weight of 274.18 g/mol. Its IUPAC name is N-(3-bromo-2-methylpropyl)-N-ethyl-4-fluoroaniline.

Molecular Properties

Compound NameN-(3-bromo-2-methylpropyl)-N-ethyl-4-fluoroaniline
PubChem CID64996414
Molecular FormulaC12H17BrFN
Molecular Weight274.18 g/mol
Exact Mass273.05
IUPAC NameN-(3-bromo-2-methylpropyl)-N-ethyl-4-fluoroaniline
SMILESCCN(CC(C)CBr)c1ccc(F)cc1
InChIInChI=1S/C12H17BrFN/c1-3-15(9-10(2)8-13)12-6-4-11(14)5-7-12/h4-7,10H,3,8-9H2,1-2H3
InChIKeyRKCPAIASMBLPNO-UHFFFAOYSA-N
XLogP3.68
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.18
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(bromomethyl)butyl]-N-ethyl-4-fluoroaniline
CID 64997671
N,N-diethyl-4-fluoroaniline
CID 592416
ethane;N-ethyl-4-fluoro-N-(phosphanylmethyl)aniline
CID 143503842
N'-ethyl-N'-(4-fluorophenyl)-2-methylbutane-1,4-diamine
CID 81080487
N-(9-bromononyl)-N-ethyl-4-fluoroaniline
CID 105343736
1-cyclopropyl-2-(N-ethyl-4-fluoroanilino)ethanol
CID 63908117
1-N-ethyl-1-N-(4-fluorophenyl)-2-N-methylpentane-1,2-diamine
CID 62041448
4-(bromomethyl)-N-ethyl-3-methyl-N-(2-methylbutyl)aniline
CID 107084418
N'-ethyl-N'-(4-fluorophenyl)ethane-1,2-diamine
CID 28772410
4-[(1R)-1-aminoethyl]-N-ethyl-N-(2-methylbutyl)aniline
CID 79477951
4-(N-ethyl-4-fluoroanilino)-2-methylbut-2-enoic acid
CID 77074204
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2-methylpropyl)-N-ethyl-4-fluoroaniline?
The IUPAC name of N-(3-bromo-2-methylpropyl)-N-ethyl-4-fluoroaniline (CID 64996414) is N-(3-bromo-2-methylpropyl)-N-ethyl-4-fluoroaniline.
What is the SMILES notation for N-(3-bromo-2-methylpropyl)-N-ethyl-4-fluoroaniline?
The canonical SMILES for N-(3-bromo-2-methylpropyl)-N-ethyl-4-fluoroaniline is CCN(CC(C)CBr)c1ccc(F)cc1.
What is the InChIKey of N-(3-bromo-2-methylpropyl)-N-ethyl-4-fluoroaniline?
The InChIKey is RKCPAIASMBLPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFN/c1-3-15(9-10(2)8-13)12-6-4-11(14)5-7-12/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of N-(3-bromo-2-methylpropyl)-N-ethyl-4-fluoroaniline?
N-(3-bromo-2-methylpropyl)-N-ethyl-4-fluoroaniline has a molecular weight of 274.18 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2-methylpropyl)-N-ethyl-4-fluoroaniline is sourced from PubChem (CID 64996414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).